data_1wa8_residue save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 1wa8 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.57 -47.63 66.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.2 t -68.83 -50.21 51.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 110.4 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.482 ' CB ' HG23 ' A' ' 80' ' ' VAL . 35.0 mt -53.63 -54.26 40.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.49 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -55.48 -36.74 66.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -65.84 -34.1 77.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -89.15 -39.29 13.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.475 ' N ' HD22 ' B' ' 639' ' ' LEU . . . -61.69 -53.42 56.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -52.85 -35.05 46.47 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -77.45 -30.17 53.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 0.764 . . . . 0.0 109.252 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.574 ' O ' ' N ' ' A' ' 20' ' ' ILE . 85.5 t80 -72.63 -54.66 8.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.4 OUTLIER -38.14 -37.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.53 -42.87 82.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.574 ' N ' ' O ' ' A' ' 17' ' ' PHE . 20.1 mt -65.6 -46.0 90.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.55 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.5 m -60.42 -50.67 72.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.8 -55.96 27.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -55.43 -50.58 69.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.505 HD23 ' CD2' ' B' ' 629' ' ' LEU . 12.3 tp -51.58 -45.05 62.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.2 ttpt -67.57 -39.23 84.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.94 -44.5 94.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.403 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.504 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 39.9 mm-40 -67.24 -44.46 79.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.285 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.472 ' CG2' ' HE2' ' A' ' 65' ' ' LYS . 8.0 mt -57.47 -54.18 34.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -38.69 69.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.407 ' O ' ' HB ' ' A' ' 34' ' ' THR . 14.5 mt-30 -57.58 -45.57 85.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.261 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.479 HG12 ' CD1' ' B' ' 618' ' ' ILE . 26.0 t -66.99 -50.53 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 44.3 mt-10 -50.41 -41.56 52.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -77.2 -51.59 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.004 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.485 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.58 -46.59 70.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.397 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.45 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.93 -31.66 41.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.67 -41.61 26.94 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.501 1.126 . . . . 0.0 111.007 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.406 ' O ' HG13 ' B' ' 611' ' ' ILE . 3.5 m -71.25 -32.91 69.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.742 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.512 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.4 mm? -66.63 -61.24 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.45 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -56.08 -16.05 4.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 110.332 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.94 1.2 80.31 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.46 1.1 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.584 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 19.5 tt0 -156.22 114.09 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.584 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 61.1 m95 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.406 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.579 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -70.06 -66.57 2.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 30.0 p -63.36 -39.33 94.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 110.376 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.488 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -56.34 -49.74 73.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.436 ' N ' HG23 ' B' ' 675' ' ' THR . . . -76.64 -60.78 2.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -39.41 -45.88 1.56 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.99 62.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.472 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.18 -28.84 43.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.511 ' O ' ' CG ' ' A' ' 58' ' ' GLN . 20.7 t -74.29 -37.34 45.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.5 t -65.98 -54.61 25.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.2 mtt-85 -55.44 -51.83 65.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 110.267 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.512 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 1.5 t80 -60.77 -45.66 93.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.537 1.148 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.511 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 7.3 mm-40 -55.46 -57.38 12.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -55.98 -28.31 56.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -81.83 -29.19 32.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.472 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -55.49 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.533 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.8 OUTLIER -63.18 -48.53 77.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.932 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -49.4 -44.42 45.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.459 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -71.09 -46.03 62.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.256 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.472 ' HE2' ' CG2' ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.68 -30.96 57.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.4 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -73.14 -54.58 8.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.433 ' CD ' ' CD ' ' A' ' 70' ' ' GLU . 56.0 mm-40 -63.24 -21.57 66.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.55 ' HG ' ' CB ' ' A' ' 21' ' ' SER . 3.2 tp -71.51 -59.81 2.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.2 -52.02 65.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.5 pt-20 -47.67 -47.98 29.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.251 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.573 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 95.8 mt -70.82 -41.38 77.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.1 p -62.88 -26.8 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.462 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.3 m -91.97 -29.54 16.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.409 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.457 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.6 m-80 -50.89 -30.76 15.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.467 HG22 ' CB ' ' A' ' 14' ' ' ALA . 7.4 mm -72.58 -41.72 63.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.64 -41.59 81.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.9 mm-40 -73.48 -22.3 60.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.487 ' CB ' ' HB2' ' B' ' 642' ' ' ALA . . . -62.5 -24.25 67.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.37 18.73 6.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.49 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.4 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 109.337 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.455 ' CD1' ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -65.58 -55.87 15.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.24 -16.41 56.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.495 ' CB ' HD23 ' A' ' 38' ' ' LEU . . . -48.75 -53.02 20.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.351 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.471 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -55.2 -53.85 50.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.72 -30.96 35.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.036 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.411 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -72.42 -38.78 68.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.504 HG22 ' CD2' ' B' ' 672' ' ' LEU . 34.3 mm -60.55 -44.01 95.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -56.34 -57.93 10.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 110.307 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -59.05 -35.62 84.69 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.467 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 16.7 m120 -73.89 -32.19 63.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.777 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.476 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 25.6 t -64.49 -55.08 23.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.3 p -60.86 -37.46 82.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.358 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.504 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.99 -46.73 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.009 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.471 HD11 ' CD1' ' B' ' 669' ' ' LEU . 1.0 OUTLIER -72.93 -29.93 30.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.8 t-160 -60.11 -46.73 88.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.587 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 26.9 m -81.48 -47.67 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.474 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.0 OUTLIER -42.85 -54.69 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.505 ' CD2' HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -51.99 -44.39 64.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.4 t70 -66.36 -27.24 67.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.427 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.4 mm-40 -74.59 -48.35 27.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.429 ' N ' HG23 ' A' ' 20' ' ' ILE . . . -70.49 -36.4 68.74 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.675 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.3 tptt -51.71 -36.42 46.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.759 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.475 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 41.1 mt-30 -67.14 -37.01 83.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.473 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.6 OUTLIER -75.53 -19.83 59.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.475 ' CD1' HG11 ' B' ' 654' ' ' VAL . 0.8 OUTLIER -62.84 -52.39 63.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -71.66 -30.19 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.475 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 16.0 mtpp -78.29 -24.15 46.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.553 ' O ' ' N ' ' B' ' 642' ' ' ALA . 18.7 mt -98.6 -12.69 20.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.569 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -39.46 6.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . . . . . . . . . . . -56.9 -30.09 63.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.295 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.553 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -65.87 -19.73 65.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.458 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 15.9 m-90 -94.79 9.07 40.48 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 82.97 57.88 2.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 111.03 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 96.64 161.72 32.38 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 2.9 p -97.23 -17.67 19.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.001 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.73 18.59 56.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.16 144.17 29.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 0.723 . . . . 0.0 110.061 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . 0.417 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 20.8 pt-20 -60.34 -26.47 66.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.113 . . . . 0.0 110.283 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.53 -67.67 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.569 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -52.95 -32.67 47.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.462 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 4.5 mt-30 -57.73 -56.35 23.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.454 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -54.5 -24.45 31.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.475 HG11 ' CD1' ' B' ' 636' ' ' LEU . 40.7 t -80.17 -39.68 19.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.284 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.502 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -59.08 -55.03 40.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.462 ' CD ' ' O ' ' B' ' 652' ' ' GLN . 2.2 pm0 -63.17 -38.34 90.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -66.73 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.675 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 39.5 t-105 -75.68 -55.43 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 108.022 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.477 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 9.0 t70 -64.28 -28.93 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.45 ' O ' HG21 ' B' ' 663' ' ' THR . . . -53.23 -89.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 52.1 p -50.88 -25.87 5.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.401 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -53.94 -83.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.467 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.6 -29.72 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -61.6 -47.1 86.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.498 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.4 tm? -80.53 -29.24 37.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . 0.423 ' O ' ' NE2' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -67.19 -46.49 73.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' B' ' 663' ' ' THR . 84.8 m-20 -66.88 -48.74 67.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.512 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -54.86 -34.53 63.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.498 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 2.0 mt -70.14 -42.79 72.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.482 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 6.9 mt-30 -65.5 -49.73 67.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.8 t30 -65.41 -27.93 68.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.504 ' CD2' HG22 ' B' ' 618' ' ' ILE . 0.2 OUTLIER -75.13 -49.49 19.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . . . . . . . . . . . -71.24 -16.99 62.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -72.79 -31.94 65.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.506 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 40.9 m -106.88 -10.46 16.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.411 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.471 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 6.0 mt -93.8 -55.18 6.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 43.5 t -43.66 -36.83 2.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 110.008 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -57.41 -21.01 33.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 110.32 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.442 ' O ' ' HB3' ' A' ' 12' ' ' GLN . . . -70.47 -48.33 56.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -68.26 -44.27 75.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 14' ' ' ALA . 19.1 mt -59.85 -51.81 68.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.474 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -58.47 -48.47 80.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.442 ' HB3' ' O ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -55.95 -43.9 77.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.438 ' OE1' ' CE ' ' B' ' 638' ' ' LYS . 61.8 mm-40 -75.49 -38.53 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -63.65 -52.23 61.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.15 -31.89 12.25 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 0.0 111.059 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -82.33 -32.13 29.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.529 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 92.7 t80 -75.37 -56.24 4.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' PHE . 2.8 mt-10 -38.14 -32.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.246 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -72.47 -47.27 50.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.526 ' N ' ' O ' ' A' ' 17' ' ' PHE . 27.1 mt -57.02 -44.65 83.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 47.6 t -61.73 -50.78 71.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.172 . . . . 0.0 109.987 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.43 -48.76 67.91 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.442 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -64.08 -44.35 92.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 0.749 . . . . 0.0 109.278 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.504 HD12 ' CD2' ' B' ' 629' ' ' LEU . 4.6 mt -50.61 -38.68 47.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.504 ' CD ' ' HG3' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -73.21 -38.01 66.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.927 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.435 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.5 m -57.55 -44.21 85.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.566 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -68.85 -50.51 49.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.458 ' CG2' ' HE2' ' A' ' 65' ' ' LYS . 69.1 mt -51.91 -57.66 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.337 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -54.0 -41.94 68.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.35 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.511 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -53.93 -50.66 65.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.487 HG11 ' CD1' ' B' ' 618' ' ' ILE . 22.8 t -63.88 -55.88 19.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -46.92 -41.22 15.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.78 -55.71 5.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.015 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.499 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.35 -47.96 68.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.448 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.409 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.08 -25.47 8.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.17 -50.65 16.11 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.5 ' HB3' ' CB ' ' B' ' 611' ' ' ILE . 3.6 m -64.08 -39.39 93.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 0.77 . . . . 0.0 109.993 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.455 ' CD2' HG22 ' B' ' 676' ' ' ILE . 0.6 OUTLIER -60.0 -69.14 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.42 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -52.89 -19.12 2.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -86.04 0.48 87.59 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.565 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 19.1 tt0 -157.11 117.69 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.79 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.587 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 74.4 m95 . . . . . 0 C--N 1.325 -0.476 0 N-CA-C 107.988 -1.115 . . . . 0.0 107.988 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.49 ' HB3' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.587 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.85 -70.23 1.26 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.487 1.117 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.479 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -53.89 -27.72 32.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 0.78 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.481 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -69.77 -50.44 43.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 1.162 . . . . 0.0 109.317 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.542 ' N ' HG23 ' B' ' 675' ' ' THR . . . -78.23 -60.9 2.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.145 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.506 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER -39.46 -39.43 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.495 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.09 -52.23 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.56 -29.87 52.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.505 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 11.3 t -71.74 -55.19 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 51.9 t -49.36 -54.43 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -55.67 -51.44 67.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.321 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -58.6 -45.14 89.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.474 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.3 OUTLIER -56.65 -56.76 17.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.427 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 7.6 mm-40 -53.33 -30.27 38.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.475 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -79.74 -28.45 40.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.446 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.59 -42.36 78.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.484 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.7 OUTLIER -70.48 -45.99 64.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.428 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -53.65 -44.74 69.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.546 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.4 -34.63 70.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.504 ' HG3' ' CD ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -68.57 -31.81 71.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 40.3 tp60 -69.55 -54.0 16.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.447 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 7.3 mp0 -71.04 -26.44 63.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.546 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 18.3 tp -73.69 -44.1 57.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -72.13 -50.26 29.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.085 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.507 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -50.24 -47.02 55.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.529 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 74.7 mt -62.46 -52.23 62.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.2 m -55.95 -25.62 44.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.7 m -91.63 -27.44 18.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.396 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.421 ' N ' ' O ' ' A' ' 70' ' ' GLU . 5.0 m-80 -59.14 -23.32 62.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.433 HD11 ' CB ' ' B' ' 642' ' ' ALA . 10.5 mm -70.89 -53.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -52.52 -24.9 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -79.03 -25.81 43.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.401 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -65.84 -20.79 66.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.25 18.23 9.98 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.474 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 4.7 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.5 ' CB ' ' HB3' ' A' ' 37' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -70.3 -50.66 37.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.73 -20.08 47.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.439 ' CA ' HG22 ' A' ' 34' ' ' THR . . . -48.46 -52.12 23.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.508 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -53.84 -54.17 42.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.83 -29.3 26.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 110.004 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -73.61 -39.56 64.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.499 HD12 ' CG2' ' A' ' 34' ' ' THR . 36.4 mm -59.84 -43.38 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -55.67 -64.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.292 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.01 -32.67 42.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.466 ' CB ' HG21 ' A' ' 31' ' ' VAL . 8.0 m120 -76.02 -31.29 58.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 0.756 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.496 HG22 ' CB ' ' B' ' 673' ' ' ALA . 40.3 t -68.41 -55.44 16.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 77.2 p -57.51 -38.05 74.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.447 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.92 -54.9 24.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.492 HD12 ' CD1' ' B' ' 669' ' ' LEU . 0.9 OUTLIER -64.78 -29.29 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 10.9 t-160 -57.75 -52.55 64.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.596 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.4 m -79.14 -45.99 18.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 109.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.493 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 1.8 mt -42.17 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.504 ' CD2' HD12 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.77 -44.51 63.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.6 t70 -65.91 -27.3 68.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.153 . . . . 0.0 109.29 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.427 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.8 mt-10 -73.69 -51.81 15.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -66.75 -35.07 89.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.642 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.9 tptt -55.39 -32.5 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 0.779 . . . . 0.0 109.337 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -69.93 -26.42 64.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.329 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.463 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.89 -19.74 28.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.989 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -62.82 -51.5 66.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.66 -35.7 77.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 110.426 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.438 ' CE ' ' OE1' ' A' ' 13' ' ' GLU . 25.6 mtmm -75.27 -23.7 57.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.509 ' O ' ' N ' ' B' ' 642' ' ' ALA . 10.1 mt -102.6 -4.28 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.581 ' HB3' ' CE1' ' B' ' 651' ' ' TYR . . . -47.01 -40.43 14.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.492 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -58.59 -31.55 68.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.509 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -50.86 -20.49 1.32 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.591 ' CD1' HG22 ' B' ' 654' ' ' VAL . 17.2 m-90 -102.12 -27.14 13.08 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' B' ' 641' ' ' ALA . . . -175.73 -73.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.492 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 177.1 36.3 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.447 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 57.7 p 58.46 151.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 83.2 -13.19 46.61 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.74 143.52 27.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 109.978 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.54 -37.97 42.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -48.28 -75.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.338 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.581 ' CE1' ' HB3' ' B' ' 640' ' ' ALA . 2.3 t80 -50.23 -36.03 29.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -57.68 -53.11 61.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.334 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.403 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.11 -23.84 48.53 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.591 HG22 ' CD1' ' B' ' 643' ' ' TRP . 40.9 t -79.78 -45.4 23.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.78 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.482 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -49.48 -49.15 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.538 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 1.1 mp0 -62.48 -35.74 80.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.403 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 39.3 mtmt -67.64 -33.03 74.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.642 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 35.0 t-105 -73.17 -55.82 5.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 107.995 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.506 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.9 OUTLIER -64.24 -29.11 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.309 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.538 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -54.92 -89.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.427 ' CB ' ' HA ' ' A' ' 64' ' ' GLN . 71.8 p -49.74 -24.16 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.452 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.529 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -57.83 -83.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.506 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.45 -25.32 0.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.475 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 8.5 tp10 -65.9 -49.71 67.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.574 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.8 tm? -79.46 -24.27 42.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -73.19 -52.76 12.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.491 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -61.74 -40.86 96.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.491 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -60.69 -47.25 87.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.574 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.3 OUTLIER -57.77 -39.81 78.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.536 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 10.3 mm-40 -61.23 -53.21 59.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.1 t30 -69.82 -24.64 63.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.466 ' CD2' HG21 ' A' ' 54' ' ' VAL . 1.6 tm? -75.36 -43.28 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.496 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -81.31 -21.03 39.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.536 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 1.3 mmt-85 -67.46 -27.38 66.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.301 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.542 HG23 ' N ' ' A' ' 50' ' ' ALA . 43.3 m -105.77 -9.57 17.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 110.393 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.508 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 9.3 mt -98.43 -52.77 8.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 15.5 t -44.32 -29.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.429 ' OE1' HG21 ' B' ' 675' ' ' THR . 14.7 pt-20 -62.26 -28.31 69.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.448 ' HB1' ' CB ' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.32 -48.66 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.0 t -65.94 -29.62 70.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.464 ' O ' ' N ' ' A' ' 14' ' ' ALA . 17.8 mt -76.51 -56.24 4.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.435 ' N ' HG22 ' A' ' 80' ' ' VAL . . . -52.94 -27.61 19.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.1 tm0? -68.6 -34.57 76.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 46.6 mm-40 -97.86 -48.5 5.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.51 -40.71 62.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.25 -37.71 94.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.507 1.129 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -73.72 -26.2 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.582 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 86.5 t80 -73.91 -54.32 8.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 111.001 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.98 -32.09 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.4 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -73.0 -44.86 60.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.538 ' N ' ' O ' ' A' ' 17' ' ' PHE . 25.3 mt -60.82 -46.85 95.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.5 t -60.83 -50.38 73.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.009 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.43 -57.47 19.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.49 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 19.8 t70 -55.93 -48.81 75.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.499 HD11 ' CB ' ' B' ' 628' ' ' LEU . 13.5 tp -51.49 -40.26 59.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.425 ' HA ' ' NZ ' ' A' ' 65' ' ' LYS . 0.7 OUTLIER -70.05 -38.47 75.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.424 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -61.34 -39.54 90.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.422 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.499 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 61.4 mm-40 -69.47 -47.61 63.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.47 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 1.1 mt -57.91 -49.46 81.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -59.24 -38.5 80.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.424 ' NE2' HG21 ' A' ' 26' ' ' THR . 18.7 mt-30 -59.11 -46.0 89.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.592 HG13 ' CZ ' ' A' ' 57' ' ' PHE . 24.2 t -67.35 -53.85 28.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.413 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 34.5 mt-10 -48.08 -37.48 15.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.85 -54.25 6.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.961 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.404 ' HB ' ' O ' ' A' ' 30' ' ' GLN . 0.9 OUTLIER -52.92 -43.01 65.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.405 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.461 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.3 -22.93 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.21 -49.72 54.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.523 1.139 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 3.3 m -64.33 -26.89 68.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.492 HD13 ' CB ' ' B' ' 679' ' ' ALA . 1.0 OUTLIER -73.56 -69.48 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.471 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -51.33 -28.36 12.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -78.99 2.91 67.13 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.619 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 2.1 tm0? -157.09 118.76 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 0.746 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.632 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 78.4 m95 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 107.986 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.467 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.632 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -65.84 -70.4 1.11 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.496 1.122 . . . . 0.0 110.98 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.522 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.6 OUTLIER -60.04 -34.22 73.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 0.741 . . . . 0.0 110.369 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.522 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -56.45 -50.02 72.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.511 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -78.09 -61.12 2.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.497 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -40.54 -38.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.522 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -76.11 -44.57 37.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.452 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -64.23 -27.0 68.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 3.4 t -76.3 -40.84 36.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 19.8 t -61.56 -55.01 27.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 -56.14 -50.9 69.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.592 ' CZ ' HG13 ' A' ' 31' ' ' VAL . 2.3 t80 -59.26 -46.77 87.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.147 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.456 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 5.0 mm-40 -56.29 -58.22 8.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.508 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.9 mm-40 -53.11 -28.77 27.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.28 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.472 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.26 -26.79 30.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.475 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -56.67 -61.15 2.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.63 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.18 -55.66 16.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.438 ' HB3' HG23 ' B' ' 661' ' ' THR . 12.1 mtpt -48.95 -35.16 14.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.501 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -76.11 -38.93 56.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.329 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.512 ' O ' ' HB2' ' A' ' 69' ' ' ASP . 1.0 OUTLIER -68.61 -41.04 80.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -61.22 -53.22 59.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.419 1.074 . . . . 0.0 110.249 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.508 ' OE1' ' CB ' ' B' ' 657' ' ' LYS . 1.7 tp10 -69.37 -29.1 66.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.615 HD11 ' CZ3' ' B' ' 658' ' ' TRP . 12.3 tp -73.98 -34.62 64.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.512 ' HB2' ' O ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -79.56 -51.9 8.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.266 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.483 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 7.1 pt-20 -48.25 -45.59 34.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.582 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 60.9 mt -65.02 -37.15 79.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.17 -27.09 67.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.1 m -90.92 -26.27 19.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -51.29 -44.15 61.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.461 HG21 ' CG1' ' A' ' 80' ' ' VAL . 6.0 mm -56.89 -50.03 76.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -51.71 -44.48 63.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -71.86 -23.47 61.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.443 ' CB ' ' HB2' ' B' ' 642' ' ' ALA . . . -63.7 -23.86 67.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.74 18.39 6.51 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.461 ' CG1' HG21 ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.512 0.772 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.538 ' CD1' ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -74.22 -54.09 8.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.84 -17.06 54.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . . . . . . . . . . . -46.78 -51.77 15.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.479 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -59.12 -48.64 80.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.14 -29.6 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.982 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.408 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -75.48 -41.21 56.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.467 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 23.7 mm -59.35 -41.8 85.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . 0.415 ' NE2' ' HB3' ' B' ' 677' ' ' SER . 0.3 OUTLIER -57.21 -62.82 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.52 -34.04 54.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.503 ' CB ' HG21 ' A' ' 31' ' ' VAL . 14.0 m120 -73.44 -39.45 64.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 0.772 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.5 HG21 ' CD2' ' B' ' 669' ' ' LEU . 41.4 t -57.28 -54.34 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.349 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -61.3 -38.74 87.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.499 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -50.92 -46.05 60.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.985 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.475 HD12 ' CD1' ' B' ' 669' ' ' LEU . 0.9 OUTLIER -73.2 -29.92 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.3 t-160 -60.43 -46.24 90.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.569 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 8.7 m -81.58 -47.58 12.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.499 ' CB ' HD11 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -43.43 -55.95 3.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.503 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -51.56 -45.5 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.85 -26.83 68.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.085 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.422 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.9 mm-40 -75.28 -47.28 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.32 -35.81 69.8 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 110.978 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.663 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.32 -32.55 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 13.1 mm-40 -70.74 -28.11 64.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.47 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.4 OUTLIER -86.86 -18.65 30.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.98 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.4 -53.38 53.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -71.72 -28.08 63.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 110.368 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 23.1 mtmt -79.86 -24.96 40.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.47 ' N ' ' O ' ' B' ' 635' ' ' SER . 16.9 mt -96.47 -14.81 22.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.579 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -46.75 -38.52 10.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.432 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -53.11 -32.28 46.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.61 -44.52 96.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.484 ' CD1' HG22 ' B' ' 654' ' ' VAL . 19.4 m-90 -66.01 -18.64 65.47 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.17 29.81 1.17 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.125 . . . . 0.0 110.991 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.432 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 120.5 177.07 15.8 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.411 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.5 p -113.55 72.38 0.78 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.449 0.735 . . . . 0.0 110.021 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 175.03 -32.79 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.531 1.144 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.03 142.38 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 109.968 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -49.16 -34.55 14.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.55 -69.63 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.579 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 4.3 t80 -54.62 -35.41 63.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.27 -54.17 49.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.46 -23.26 48.21 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.569 1.168 . . . . 0.0 110.986 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.484 HG22 ' CD1' ' B' ' 643' ' ' TRP . 42.4 t -80.67 -45.76 21.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.519 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.43 -46.41 56.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.501 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.14 -35.25 80.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.508 ' CB ' ' OE1' ' A' ' 67' ' ' GLU . 77.3 mttt -67.31 -37.78 83.9 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.663 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 43.7 t-105 -68.9 -56.01 9.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 107.996 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.481 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.1 OUTLIER -62.29 -32.46 73.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.34 -88.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.438 HG23 ' HB3' ' A' ' 63' ' ' LYS . 71.5 p -49.55 -27.08 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.397 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.534 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.7 -85.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.481 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.4 -27.35 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.395 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.472 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 42.0 tp10 -63.96 -49.2 73.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.568 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.7 tm? -77.6 -25.87 50.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -71.71 -49.21 41.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.098 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.478 ' ND2' ' O ' ' B' ' 663' ' ' THR . 81.1 m-20 -62.9 -51.27 67.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.554 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.96 -47.6 61.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.568 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -56.74 -43.56 80.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.533 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 5.9 mm100 -57.21 -52.8 63.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . 0.405 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.5 t30 -70.24 -24.96 63.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.492 ' CD2' HG21 ' A' ' 54' ' ' VAL . 2.1 tm? -75.91 -44.16 41.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.485 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -80.83 -22.62 39.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.533 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 6.6 mmt180 -68.63 -27.74 66.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.257 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.522 HG23 ' CB ' ' A' ' 49' ' ' ALA . 39.5 m -104.61 -10.51 17.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.398 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.542 ' O ' ' N ' ' B' ' 679' ' ' ALA . 7.6 mt -97.81 -51.62 10.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.415 ' HB3' ' NE2' ' B' ' 619' ' ' GLN . 92.6 p -43.52 -29.82 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.986 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.411 ' HG2' ' O ' ' B' ' 675' ' ' THR . 11.6 pt-20 -65.54 -35.39 80.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.542 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.75 -47.54 62.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 109.35 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -64.65 -39.96 94.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.123 . . . . 0.0 110.384 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.466 ' CB ' HG23 ' A' ' 80' ' ' VAL . 28.3 mt -65.41 -51.56 59.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.493 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -59.56 -37.77 79.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -32.36 70.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.418 ' HB2' ' CD1' ' B' ' 639' ' ' LEU . 4.8 mt-10 -95.04 -42.63 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.45 ' CB ' HG23 ' A' ' 75' ' ' ILE . . . -53.89 -52.48 60.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.94 -34.34 22.8 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -77.03 -30.08 55.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.549 ' O ' ' N ' ' A' ' 20' ' ' ILE . 91.4 t80 -74.88 -55.1 6.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.8 mt-10 -37.79 -36.68 0.2 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.06 -45.43 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 17' ' ' PHE . 19.7 mt -61.89 -44.54 99.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 15.8 p -59.72 -46.27 89.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.59 -58.52 10.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.409 ' CB ' HD22 ' B' ' 628' ' ' LEU . 1.7 m-20 -52.4 -47.15 66.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.491 HD23 ' CD2' ' B' ' 629' ' ' LEU . 12.4 tp -54.39 -43.79 71.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.95 -36.85 78.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.43 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -58.42 -49.52 77.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.407 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.479 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 52.5 mm-40 -65.72 -43.31 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.282 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.465 ' CD1' HD23 ' B' ' 665' ' ' LEU . 57.0 mt -56.97 -55.4 20.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -55.9 -40.45 73.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.508 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.55 -44.68 73.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.498 ' CG2' ' CB ' ' B' ' 621' ' ' ASN . 26.0 t -67.68 -53.72 28.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.427 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 18.7 mt-10 -47.42 -39.33 15.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.79 -54.99 5.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.987 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.478 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -52.29 -47.62 65.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.461 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.39 -28.35 19.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.62 -48.56 22.75 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -66.4 -33.08 74.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.569 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -66.69 -65.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.461 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.46 -27.3 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.329 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.433 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.82 1.17 83.23 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.496 1.123 . . . . 0.0 111.026 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.578 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -143.25 102.8 4.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 0.742 . . . . 0.0 110.283 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.593 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 64.0 m95 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.184 . . . . 0.0 107.983 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.586 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.593 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.46 -68.16 1.66 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.472 1.107 . . . . 0.0 111.012 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.401 ' O ' ' HB1' ' A' ' 52' ' ' ALA . 12.0 p -57.29 -29.13 63.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.481 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -69.56 -43.62 72.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.505 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -77.01 -49.3 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.453 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.1 tm0? -47.74 -56.16 7.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.528 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -55.64 -44.49 77.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.498 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -62.61 -33.46 75.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.505 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 16.2 t -77.44 -44.91 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.535 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -60.28 -52.37 62.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.535 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 20.1 mtt-85 -59.31 -44.7 92.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.565 ' CD1' HD13 ' B' ' 665' ' ' LEU . 1.5 t80 -63.95 -45.6 88.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 111.022 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.48 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.9 mt-30 -54.08 -58.57 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.273 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 22.2 mm-40 -51.99 -35.96 48.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.459 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.77 -28.58 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.434 ' N ' HD11 ' B' ' 665' ' ' LEU . . . -60.63 -51.92 67.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.248 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 11.6 m-80 -58.82 -47.68 83.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.07 -37.86 62.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.471 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.1 OUTLIER -73.14 -40.06 65.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 110.309 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.408 ' NZ ' HG23 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -60.37 -32.7 71.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.9 tp60 -72.65 -53.67 11.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.437 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 40.7 mm-40 -59.94 -25.65 65.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.412 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.9 OUTLIER -72.41 -57.16 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.1 t70 -62.64 -52.16 64.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.534 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.2 pt-20 -49.69 -48.1 49.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.282 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.534 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 79.5 mt -68.83 -42.21 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.68 -26.51 68.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 110.015 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.4 m -91.56 -26.28 18.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -58.0 -22.76 51.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.484 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 7.8 mm -74.75 -50.51 25.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.5 mtm-85 -55.79 -25.76 42.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -76.78 -27.97 55.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -64.32 -20.88 66.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.31 18.13 7.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 110.98 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.493 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.7 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.548 0.793 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.495 HG12 HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 35.1 tt0 -70.71 -51.37 27.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.06 -18.85 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . . . . . . . . . . . -47.1 -51.46 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.459 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -55.25 -52.15 64.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.53 -30.04 39.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.986 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.421 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.73 -41.4 62.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.542 ' CG2' ' CD2' ' B' ' 672' ' ' LEU . 29.4 mm -56.96 -44.25 82.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.356 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 -57.97 -49.7 75.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.27 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.72 -36.56 93.47 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.445 1.091 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.498 ' CB ' ' CG2' ' A' ' 31' ' ' VAL . 33.6 m120 -74.67 -36.82 62.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.447 HG21 ' CD2' ' B' ' 669' ' ' LEU . 25.5 t -58.18 -55.79 20.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 37.9 p -62.03 -36.37 81.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.426 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.479 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -51.79 -47.46 64.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.964 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.42 ' O ' ' HB2' ' B' ' 629' ' ' LEU . 1.1 mp -71.7 -30.19 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.6 t-160 -60.5 -46.46 90.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.625 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 18.2 m -81.4 -48.21 12.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.475 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.1 mt -42.8 -55.04 3.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.492 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -52.86 -44.75 67.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -65.27 -27.96 69.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.41 ' C ' HD12 ' A' ' 20' ' ' ILE . 4.6 mm-40 -74.62 -47.17 33.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.69 -35.86 67.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.652 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -56.08 -32.35 64.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -72.36 -21.83 61.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.317 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.529 ' O ' ' CD2' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -92.91 -22.7 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.985 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -57.46 -51.71 68.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.22 -20.64 64.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.383 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 49.1 mtmt -86.23 -30.68 22.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.535 ' O ' ' N ' ' B' ' 642' ' ' ALA . 0.4 OUTLIER -93.52 -11.51 31.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.569 ' HB2' ' CG ' ' B' ' 651' ' ' TYR . . . -44.7 -45.34 9.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.46 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -54.36 -30.92 53.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.535 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.12 -24.17 62.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.587 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 19.7 m-90 -90.31 -1.35 57.91 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 109.91 7.44 27.23 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.46 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.71 179.64 18.97 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 4.3 p -106.64 -21.3 13.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -96.2 21.53 44.78 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 1.5 m -105.35 138.48 41.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -54.35 -29.2 47.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.46 -68.6 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.569 ' CG ' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -53.03 -33.83 53.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.102 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -56.42 -53.38 58.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.251 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.401 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -57.85 -24.54 54.12 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.587 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 42.7 t -79.57 -44.39 23.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.529 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.6 OUTLIER -52.55 -51.16 61.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.271 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.513 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 1.2 pt20 -65.97 -35.26 80.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 34.9 mttt -68.71 -28.96 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.652 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 8.8 t-105 -75.4 -56.06 5.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 108.034 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.471 ' O ' ' CG2' ' B' ' 663' ' ' THR . 16.6 t0 -66.76 -24.64 66.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.513 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -54.68 -86.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.317 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.471 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 70.1 p -51.06 -29.11 11.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.381 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.492 ' CB ' HD13 ' B' ' 629' ' ' LEU . . . -53.54 -84.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.479 HG21 ' O ' ' B' ' 660' ' ' ALA . 0.6 OUTLIER -43.38 -34.86 1.37 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.459 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 12.0 tp10 -55.5 -49.59 72.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.342 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.565 HD13 ' CD1' ' A' ' 57' ' ' PHE . 4.1 tp -77.74 -32.28 52.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -59.85 -41.45 91.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 75.5 m-20 -73.69 -43.01 60.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.345 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.45 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -61.09 -47.68 85.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.505 ' CD1' HD22 ' B' ' 665' ' ' LEU . 0.7 OUTLIER -59.1 -45.13 91.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -61.13 -53.25 59.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -63.07 -27.54 69.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.542 ' CD2' ' CG2' ' B' ' 618' ' ' ILE . 0.3 OUTLIER -72.57 -48.07 42.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.417 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -70.63 -20.31 62.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.412 ' HB3' ' NH1' ' B' ' 674' ' ' ARG . 4.2 mtm105 -71.64 -31.96 67.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.52 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 25.1 m -105.31 -9.24 17.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.377 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.464 ' O ' ' N ' ' B' ' 679' ' ' ALA . 5.8 mt -96.54 -53.09 8.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 33.5 t -44.56 -28.83 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.028 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.52 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -65.57 -22.91 66.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.81 -46.67 68.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.418 HG21 ' N ' ' A' ' 10' ' ' LEU . 13.7 t -66.52 -29.14 69.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.421 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.438 HD11 ' CG2' ' A' ' 80' ' ' VAL . 16.2 mt -76.78 -56.17 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.89 -28.77 38.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -61.24 -41.14 96.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -98.14 -38.67 9.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.409 ' O ' ' N ' ' A' ' 17' ' ' PHE . . . -54.45 -54.26 43.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.27 -28.7 9.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 111.021 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -84.0 -31.6 25.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.785 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.579 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 80.4 t80 -69.79 -54.24 14.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 111.045 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -39.26 -37.81 0.46 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.235 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -41.34 89.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.559 ' N ' ' O ' ' A' ' 17' ' ' PHE . 21.5 mt -65.39 -45.99 91.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.44 ' HA ' HD23 ' A' ' 68' ' ' LEU . 14.3 p -58.86 -54.46 46.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 110.05 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.92 -49.94 60.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.483 1.115 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -61.23 -36.44 79.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 0.783 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.522 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 5.0 mt -61.47 -47.8 84.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -68.23 -33.87 75.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.41 HG21 ' OE1' ' A' ' 30' ' ' GLN . 1.3 m -61.12 -53.62 54.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.401 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.425 ' HB2' ' CD1' ' B' ' 625' ' ' ILE . 69.5 mm-40 -58.86 -46.19 88.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.11 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.3 mt -54.88 -49.69 68.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -61.24 -35.0 76.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.423 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -64.17 -35.69 81.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.481 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 12.3 t -75.72 -51.07 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -47.74 -42.1 24.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.4 t -74.97 -54.49 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.462 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -52.49 -41.57 63.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.426 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.422 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -58.25 -31.0 66.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.17 -51.29 20.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.427 ' O ' HG13 ' B' ' 611' ' ' ILE . 68.6 m -62.19 -33.78 75.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.467 HD23 ' CB ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -66.51 -67.19 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.475 ' NE2' HG12 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -52.43 -19.38 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.79 2.26 88.29 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.515 1.135 . . . . 0.0 110.981 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.576 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 23.6 tt0 -158.54 117.68 3.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.78 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.576 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.1 m95 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.009 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.536 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.04 -70.59 1.18 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.431 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 50.3 p -52.47 -28.92 22.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 0.749 . . . . 0.0 110.376 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.509 ' CB ' ' CG2' ' B' ' 675' ' ' THR . . . -69.28 -50.58 45.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.521 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -78.67 -60.26 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.534 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER -39.32 -36.15 0.32 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.451 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.76 -43.69 18.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.98 -57.51 11.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.562 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.1 OUTLIER -56.3 -53.25 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.512 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 5.4 t -45.49 -55.53 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.51 -51.07 71.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.474 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.1 -35.2 64.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.464 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 7.9 mt-30 -62.31 -59.03 5.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -51.7 -31.01 24.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.5 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.89 -28.49 32.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.458 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -55.99 -46.4 78.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.526 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -65.45 -42.79 91.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -56.14 -35.3 66.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.401 ' HA ' ' OE2' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -75.44 -39.45 58.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.458 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -62.3 -39.85 94.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.343 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 5.2 tp60 -66.51 -53.89 29.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.486 ' C ' ' CD ' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -62.27 -23.56 66.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 21' ' ' SER . 14.6 mt -70.68 -56.92 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.561 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.5 t0 -64.37 -50.73 66.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.482 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 3.5 pt-20 -44.21 -42.29 6.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.083 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.579 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 15.6 mt -79.15 -53.99 12.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.52 -21.66 17.78 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.561 ' N ' ' O ' ' A' ' 69' ' ' ASP . 2.5 m -92.12 -31.62 15.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 110.425 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.526 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.9 m-80 -50.26 -55.16 16.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 109.287 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.401 HG21 ' CG2' ' A' ' 80' ' ' VAL . 2.2 mp -58.47 -44.84 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.41 -38.53 53.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.296 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -80.1 -19.26 47.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.74 -21.33 65.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.79 18.23 6.12 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.438 ' CG2' HD11 ' A' ' 10' ' ' LEU . 1.6 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 0.766 . . . . 0.0 109.292 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.474 ' CD1' ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -70.3 -56.48 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.52 -16.37 59.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.467 ' CB ' HD23 ' A' ' 38' ' ' LEU . . . -50.91 -51.66 49.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.515 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.08 -49.94 72.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.92 -30.21 45.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.03 -40.76 62.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.499 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 35.5 mm -59.12 -46.79 91.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.35 -61.65 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.349 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.91 -33.76 64.23 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.481 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 8.1 m120 -75.38 -30.67 60.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 28.1 t -67.54 -55.11 18.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 55.8 p -60.81 -36.89 80.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.474 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 38.1 m -52.0 -46.7 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.031 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.453 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -73.18 -30.27 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -58.98 -48.41 81.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.545 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -79.98 -47.02 15.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.003 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.522 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 3.3 mt -43.41 -55.35 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.497 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -51.53 -43.67 62.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.17 -28.2 69.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -75.19 -47.94 25.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -69.64 -35.72 74.72 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.14 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.3 tptt -54.19 -33.59 58.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 0.788 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -68.9 -26.38 65.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.463 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.93 -19.35 28.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.994 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -62.4 -51.75 66.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.05 -36.68 80.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 42.4 mtmt -73.77 -25.91 60.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.463 ' N ' ' O ' ' B' ' 635' ' ' SER . 24.1 mt -95.39 -12.73 25.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.571 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -46.8 -44.33 19.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.401 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -51.88 -31.65 29.07 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.18 -19.96 49.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 1.103 . . . . 0.0 109.327 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.585 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 18.9 m-90 -95.23 -17.0 22.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 107.966 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.5 -14.09 3.96 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.463 1.102 . . . . 0.0 111.017 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.401 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 162.75 -171.55 38.59 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 2.9 p -116.96 66.45 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 0.0 110.021 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.36 -32.43 0.1 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.08 145.65 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.027 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.72 -34.14 37.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.53 -72.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 109.323 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.571 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 3.6 t80 -51.38 -32.6 26.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.37 -53.06 62.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.462 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -57.25 -23.8 49.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.121 . . . . 0.0 111.014 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.585 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 44.8 t -80.88 -42.61 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.537 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -52.99 -52.48 58.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.462 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.1 pt20 -61.73 -37.7 85.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.41 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 38.6 mtmt -65.96 -29.66 70.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.243 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.645 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 40.8 t-105 -74.22 -54.5 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.009 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.512 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.7 OUTLIER -63.46 -35.17 79.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.414 ' O ' HG21 ' B' ' 663' ' ' THR . . . -49.24 -86.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 52.3 p -50.13 -30.23 10.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.405 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.78 -84.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.512 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -45.68 -26.43 0.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.5 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 27.8 tp10 -64.89 -50.15 67.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.453 1.096 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.476 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.67 -24.75 44.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -71.48 -49.94 36.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.522 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -64.45 -40.85 96.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.335 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.522 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -62.42 -35.19 78.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.481 ' CD2' HG21 ' B' ' 622' ' ' VAL . 1.8 mt -69.61 -40.73 76.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -64.85 -54.14 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -59.79 -26.44 65.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.562 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 1.2 tp -73.96 -54.11 8.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.493 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -67.09 -19.57 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.43 -34.43 75.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.509 ' CG2' ' CB ' ' A' ' 49' ' ' ALA . 93.0 m -107.27 -9.14 16.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 679' ' ' ALA . 5.1 mt -96.41 -53.51 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.493 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 24.8 t -44.69 -28.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.42 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -70.38 -32.91 70.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.34 -48.76 39.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.428 HG21 ' N ' ' A' ' 10' ' ' LEU . 10.3 t -69.67 -34.19 73.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.428 ' N ' HG21 ' A' ' 9' ' ' THR . 27.4 mt -67.61 -48.54 66.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -64.19 -28.31 69.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.35 -33.17 67.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.265 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.501 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.9 mt-10 -92.31 -47.66 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.514 ' CA ' HD13 ' B' ' 639' ' ' LEU . . . -53.74 -40.32 66.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -60.65 -44.42 97.87 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -67.67 -28.47 67.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 0.736 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.58 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 91.0 t80 -75.29 -54.63 6.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -39.32 -36.5 0.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.58 -43.06 81.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.54 ' N ' ' O ' ' A' ' 17' ' ' PHE . 15.2 mt -65.81 -42.66 92.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.274 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 6.6 t -61.91 -50.09 73.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.971 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.14 -45.71 96.0 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.9 -37.24 86.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 0.738 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.505 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 4.4 mt -58.51 -45.52 88.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.489 ' CE ' ' HG3' ' A' ' 65' ' ' LYS . 19.5 ttmt -70.46 -37.12 74.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.432 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.8 m -56.09 -42.75 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.494 ' HB2' ' CD1' ' B' ' 625' ' ' ILE . 59.4 mm-40 -72.42 -44.67 62.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.454 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -56.35 -49.18 78.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.37 -42.74 96.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.432 ' NE2' HG21 ' A' ' 26' ' ' THR . 50.7 mt-30 -56.52 -43.64 79.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.488 ' CG1' HD23 ' B' ' 672' ' ' LEU . 19.2 t -68.43 -54.38 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.34 -43.49 16.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.88 -54.23 8.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.973 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.467 HG22 ' CB ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.7 -43.43 65.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.36 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.446 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -56.25 -29.74 61.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.03 -51.23 14.12 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' HG13 ' B' ' 611' ' ' ILE . 2.9 m -64.13 -32.93 74.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.544 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.0 OUTLIER -66.99 -66.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.45 ' NE2' HG12 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -51.12 -21.57 2.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.68 -7.72 68.53 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.037 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.555 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.2 OUTLIER -135.64 103.61 5.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 0.745 . . . . 0.0 110.313 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.657 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 62.9 m95 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.558 1.161 . . . . 0.0 107.953 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.563 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.657 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -59.52 -68.77 1.52 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -60.37 -35.72 76.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 0.787 . . . . 0.0 110.359 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.466 ' HB3' ' CG2' ' B' ' 675' ' ' THR . . . -59.64 -51.65 68.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.485 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -75.46 -60.78 2.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.454 ' O ' ' CG2' ' A' ' 55' ' ' VAL . 0.4 OUTLIER -40.95 -39.54 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.284 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.524 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -72.56 -46.11 56.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -55.28 -60.19 3.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 109.249 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.534 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.1 OUTLIER -55.57 -36.5 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.088 . . . . 0.0 109.278 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.454 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 2.1 t -59.88 -52.07 65.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.4 mpt_? -66.16 -49.45 67.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.327 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.491 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -57.36 -36.55 71.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.495 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.4 mm-40 -60.27 -60.04 4.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.448 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 5.4 mm-40 -53.92 -32.89 55.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.483 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.1 -29.64 57.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.487 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -57.55 -58.53 7.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.521 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -51.79 -55.62 18.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.495 ' CG ' HG23 ' B' ' 661' ' ' THR . 1.0 OUTLIER -50.03 -34.24 20.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.924 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.566 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -78.05 -36.22 48.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.502 ' HE2' ' N ' ' A' ' 65' ' ' LYS . 1.2 mpmm? -72.11 -32.62 67.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.482 ' HG2' ' OG1' ' B' ' 661' ' ' THR . 0.4 OUTLIER -77.46 -25.32 50.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.566 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 12.2 tp -73.71 -35.76 65.17 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.7 t0 -79.13 -49.35 12.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.503 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 9.8 pt-20 -50.6 -46.76 58.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.58 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 54.7 mt -61.45 -43.69 97.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.8 p -63.92 -26.0 68.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 110.025 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.6 m -90.18 -26.16 20.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.45 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -56.76 -30.92 64.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.507 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 5.1 mm -65.07 -50.79 72.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -54.93 -28.35 50.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -78.92 -23.45 44.68 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.477 ' CB ' ' HB2' ' B' ' 642' ' ' ALA . . . -69.99 -19.29 63.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.37 19.42 7.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.482 ' CG1' HG23 ' A' ' 75' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.43 ' O ' ' HB1' ' B' ' 614' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -66.01 -55.68 15.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.316 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -66.34 -24.7 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.467 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -54.72 -47.52 73.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.571 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.87 -50.32 72.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.22 39.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -73.33 -40.66 64.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.528 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 27.0 mm -56.04 -42.21 71.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -59.61 -48.98 79.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -66.87 -38.03 92.65 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.446 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 9.1 m120 -71.12 -31.4 67.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.528 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 29.9 t -65.41 -53.98 33.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 81.8 p -59.96 -39.04 84.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.391 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 3.2 m -50.54 -49.04 56.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.494 ' CD1' ' HB2' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -70.19 -29.61 40.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.0 t-160 -59.15 -49.08 79.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.32 -46.62 15.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.048 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.505 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 3.0 mt -43.62 -54.22 5.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.5 ' CD2' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.36 -43.77 61.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.98 -28.26 67.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.437 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.2 mm-40 -73.96 -46.63 42.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 110.34 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.92 -35.96 65.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.534 1.146 . . . . 0.0 110.957 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.671 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.1 tptt -56.69 -33.02 66.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 0.736 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.429 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 15.0 mm-40 -68.64 -24.85 64.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.491 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -87.31 -33.54 19.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.002 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -45.31 -51.19 11.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.339 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -66.74 -25.22 66.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 110.405 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.501 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 3.2 mmmt -80.15 -33.15 38.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.514 HD13 ' CA ' ' A' ' 14' ' ' ALA . 1.9 mm? -88.75 -16.85 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.555 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -46.35 -41.58 13.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.492 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.85 -28.96 62.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.234 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.5 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.66 -45.61 93.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.596 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 21.7 m-90 -64.76 -38.44 90.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 108.013 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.73 38.77 0.07 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.459 1.1 . . . . 0.0 111.016 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.492 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 114.59 172.92 17.79 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.426 ' HB3' ' HB2' ' B' ' 640' ' ' ALA . 3.0 p -109.85 68.71 0.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 0.0 110.045 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.76 -32.91 0.1 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -51.32 143.82 10.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -49.13 -35.53 16.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.68 -74.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.555 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 4.3 t80 -51.19 -33.34 27.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -58.43 -54.08 51.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.4 -22.81 39.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.434 1.084 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.596 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 31.2 t -80.89 -45.52 21.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.759 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.508 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -50.38 -44.24 54.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.285 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.528 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.42 -36.1 81.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 78.5 mttt -67.82 -31.04 70.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.671 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 50.3 t-105 -74.85 -54.86 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.461 ' O ' ' CG2' ' B' ' 663' ' ' THR . 2.7 t0 -64.97 -31.0 72.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.528 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -54.08 -88.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.495 HG23 ' CG ' ' A' ' 63' ' ' LYS . 69.9 p -49.18 -26.45 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.533 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.35 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.461 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.45 -26.0 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.49 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 51.1 tp10 -66.16 -50.15 64.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.331 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.463 HD21 ' N ' ' A' ' 61' ' ' ALA . 1.6 tm? -78.21 -23.65 47.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -72.86 -50.89 21.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.501 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 2.1 p30 -64.28 -38.16 90.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.501 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -64.25 -38.44 91.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.483 ' CD2' HG21 ' B' ' 622' ' ' VAL . 1.4 mt -66.47 -40.16 89.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -65.13 -52.82 53.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.9 t30 -59.77 -27.75 66.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.534 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 0.7 OUTLIER -74.51 -54.12 8.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.324 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.506 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -66.58 -21.81 66.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.6 mtm180 -68.13 -33.42 74.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.466 ' CG2' ' HB3' ' A' ' 49' ' ' ALA . 89.2 m -106.41 -12.01 15.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.571 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 6.7 mt -95.24 -56.53 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 37.0 p -45.27 -34.64 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 110.009 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -24.33 65.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.486 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.01 -48.55 81.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.459 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -56.28 -51.23 68.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.387 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.575 ' O ' ' N ' ' A' ' 14' ' ' ALA . 85.5 mt -61.82 -56.68 16.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.491 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -53.19 -27.17 20.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.83 -39.78 87.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -98.11 -43.54 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.575 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.34 -49.52 66.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.03 -31.69 18.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 8.1 m-20 -80.35 -36.34 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 0.767 . . . . 0.0 109.337 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.58 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.0 t80 -63.38 -51.98 63.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.7 -35.08 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.448 1.092 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.81 -39.78 72.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.166 . . . . 0.0 110.252 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.58 ' N ' ' O ' ' A' ' 17' ' ' PHE . 12.2 mt -69.01 -43.5 81.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.6 t -57.52 -55.73 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.984 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -45.96 95.53 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.557 1.16 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -60.47 -35.78 76.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 0.721 . . . . 0.0 109.273 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.515 ' CD2' HG13 ' B' ' 625' ' ' ILE . 3.6 mt -64.22 -44.12 92.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -70.16 -34.7 73.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.404 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.8 m -59.73 -57.28 13.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 110.401 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -58.97 -44.82 91.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.489 ' CD1' HD23 ' B' ' 665' ' ' LEU . 19.4 mt -53.97 -43.39 57.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -64.2 -39.79 94.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.463 ' O ' ' HB ' ' A' ' 34' ' ' THR . 41.3 mm-40 -54.73 -50.54 68.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.279 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.482 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 38.3 t -64.18 -56.09 18.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.433 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 36.4 mt-10 -47.85 -36.89 12.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.73 -53.81 5.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.483 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.11 -45.59 68.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.464 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.03 -20.41 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.52 -49.58 60.31 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.402 ' O ' ' HG3' ' A' ' 41' ' ' GLN . 13.5 m -66.22 -20.99 66.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.622 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -79.87 -70.14 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.43 -22.93 5.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.406 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -89.46 -2.56 76.32 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.967 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.509 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 26.6 mt-30 -148.5 110.23 4.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 0.747 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.626 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 64.6 m95 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 107.988 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.626 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.61 -67.48 1.81 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 23.6 p -57.66 -30.8 65.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 0.747 . . . . 0.0 110.374 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.509 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -65.49 -51.46 59.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.508 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -74.14 -51.01 16.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -46.78 -50.89 17.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -57.91 -53.67 55.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.455 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.45 -30.1 51.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.508 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 24.4 t -74.69 -35.12 36.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.1 t -67.37 -55.0 19.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 -55.48 -50.08 70.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.58 ' CD1' ' HG ' ' B' ' 669' ' ' LEU . 1.9 t80 -62.2 -46.37 89.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.506 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 8.6 mm-40 -54.79 -58.07 9.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -55.19 -31.31 61.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.458 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -79.57 -28.6 41.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.44 ' HA ' ' CD1' ' B' ' 665' ' ' LEU . . . -55.79 -49.52 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.562 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.4 OUTLIER -63.29 -47.49 82.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.28 -37.55 64.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.54 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -74.97 -35.32 62.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.326 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.405 ' HD3' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -69.94 -31.41 69.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -71.19 -50.77 29.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.403 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -73.19 -27.54 61.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 110.254 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.54 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 8.7 tp -74.69 -37.87 62.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -76.2 -50.32 14.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -52.05 -46.65 65.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.544 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 80.8 mt -62.53 -41.02 90.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -66.54 -25.68 66.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.8 m -91.8 -25.4 19.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.413 ' N ' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -58.82 -22.82 59.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 9.9 mm -75.17 -51.71 20.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 3.2 mtm180 -52.39 -26.87 13.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -76.95 -26.0 53.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.259 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -68.41 -18.89 64.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.36 19.41 8.89 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.491 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.0 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.442 ' CG2' ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -65.27 -41.49 94.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.316 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.79 -19.21 32.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . . . . . . . . . . . -54.45 -50.01 68.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.445 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.91 -54.01 51.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.21 -28.77 19.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.42 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -75.21 -34.21 61.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.516 ' CG2' ' CD2' ' B' ' 672' ' ' LEU . 36.1 mm -65.73 -45.9 90.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.438 1.086 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.49 -66.02 0.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.292 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.48 -33.67 33.23 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.539 1.149 . . . . 0.0 110.968 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.482 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 8.0 m120 -76.35 -31.23 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.47 ' N ' ' O ' ' B' ' 618' ' ' ILE . 24.5 t -66.93 -55.8 16.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 27.5 p -63.54 -35.48 80.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.387 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.475 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 15.6 m -52.12 -43.09 63.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.515 HG13 ' CD2' ' A' ' 24' ' ' LEU . 0.6 OUTLIER -71.13 -33.47 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.102 . . . . 0.0 109.282 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.2 t-160 -62.95 -48.48 78.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.638 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.3 m -75.4 -37.14 60.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.996 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.475 ' HB2' ' O ' ' B' ' 624' ' ' SER . 5.0 mt -57.47 -46.97 83.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.507 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -65.96 -33.75 76.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.31 -33.42 75.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.451 ' C ' HD12 ' A' ' 20' ' ' ILE . 7.9 mm-40 -77.79 -39.44 43.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -73.2 -39.22 53.12 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.472 1.107 . . . . 0.0 111.043 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.638 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -48.73 -38.46 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.491 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -65.82 -36.63 84.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 110.317 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.483 ' O ' ' CB ' ' B' ' 639' ' ' LEU . 0.6 OUTLIER -74.34 -19.85 60.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.042 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.5 -52.79 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.47 -29.3 64.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 110.394 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 8.8 mtpp -80.03 -25.26 40.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.587 ' O ' ' N ' ' B' ' 642' ' ' ALA . 33.9 mt -95.49 -13.68 24.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.589 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -45.97 -30.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . . . . . . . . . . . -64.71 -29.64 70.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.587 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -65.66 -18.93 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.58 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 13.7 m-90 -91.2 -38.25 12.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 108.014 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.27 65.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 77.2 145.88 2.22 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.3 p -79.73 154.86 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 0.757 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 79.36 -5.12 60.99 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.465 1.103 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.46 144.05 42.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 0.747 . . . . 0.0 110.021 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -49.42 -40.32 35.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.24 -75.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.589 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 3.4 t80 -51.58 -31.25 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.27 -54.65 44.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.78 -22.96 42.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.453 1.096 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.58 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 30.4 t -80.22 -43.39 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.539 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -52.7 -44.79 66.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 0.0 110.241 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.541 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.3 OUTLIER -67.25 -30.29 70.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 76.6 mttt -74.12 -27.54 60.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.638 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 65.8 t-105 -76.16 -56.79 4.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 108.012 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.5 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 1.9 p30 -64.26 -31.68 72.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.541 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -50.43 -89.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.486 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 62.9 p -49.93 -27.05 4.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 110.431 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.511 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.98 -85.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.238 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.496 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -43.23 -29.96 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.366 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.461 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 11.2 tp10 -60.16 -48.09 83.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.489 HD23 ' CD1' ' A' ' 28' ' ' ILE . 1.9 tp -80.65 -33.33 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.47 -40.23 90.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.487 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 2.6 p30 -76.53 -38.52 54.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.508 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -65.25 -45.66 83.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.58 ' HG ' ' CD1' ' A' ' 57' ' ' PHE . 0.5 OUTLIER -61.19 -46.97 88.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.46 -52.45 65.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -61.8 -28.66 69.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.516 ' CD2' ' CG2' ' B' ' 618' ' ' ILE . 0.3 OUTLIER -73.85 -45.09 53.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.461 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -73.67 -16.66 61.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -73.33 -33.17 64.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.513 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 52.2 m -104.51 -9.87 18.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.45 HG13 ' O ' ' B' ' 672' ' ' LEU . 7.7 mt -96.42 -55.02 6.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 30.9 t -45.33 -30.73 1.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.513 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -61.26 -23.88 65.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 110.298 179.937 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.404 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.432 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -71.39 -41.75 69.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.478 HG21 ' N ' ' A' ' 10' ' ' LEU . 10.9 t -75.15 -27.52 59.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 110.353 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.504 ' CB ' HG23 ' A' ' 80' ' ' VAL . 11.7 mt -74.99 -55.43 5.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -55.68 -31.79 62.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.432 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -62.16 -35.65 79.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.52 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 0.7 OUTLIER -98.78 -31.61 11.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.495 ' CB ' HD13 ' B' ' 639' ' ' LEU . . . -70.8 -42.55 70.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.8 -34.43 15.14 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.474 1.109 . . . . 0.0 111.032 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . 0.52 ' ND2' ' O ' ' A' ' 13' ' ' GLU . 7.1 p30 -83.68 -27.0 29.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.756 . . . . 0.0 109.304 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.614 ' O ' ' N ' ' A' ' 20' ' ' ILE . 93.6 t80 -75.82 -55.5 5.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.976 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 5.5 mt-10 -38.01 -32.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' PHE . 2.0 ttt180 -73.54 -40.92 63.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.614 ' N ' ' O ' ' A' ' 17' ' ' PHE . 16.7 mt -66.94 -41.94 88.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.401 ' HA ' HD12 ' A' ' 68' ' ' LEU . 7.1 t -61.76 -54.65 39.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 0.0 109.97 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -59.04 -41.06 96.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -67.09 -41.22 86.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.52 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 4.1 mt -56.74 -47.65 79.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -67.73 -38.87 84.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.449 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.4 m -57.79 -45.53 85.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.375 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.511 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 66.2 mm-40 -68.08 -42.72 79.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 2.8 mt -59.31 -54.34 35.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.123 . . . . 0.0 109.321 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -56.99 -39.89 75.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.508 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -55.32 -48.5 74.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.461 HG11 ' CE2' ' A' ' 57' ' ' PHE . 9.5 t -63.51 -54.02 37.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -48.64 -43.71 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 110.32 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.89 -54.76 9.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.451 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.01 -44.47 70.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.419 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.44 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -55.18 -22.24 16.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.2 -49.65 24.36 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.558 1.161 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.493 ' HB3' ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -68.52 -36.78 79.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 0.741 . . . . 0.0 109.985 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.552 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -58.97 -70.97 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.452 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -49.74 -34.41 18.93 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.307 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -81.17 2.19 82.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 110.97 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.598 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -145.22 106.63 4.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 0.751 . . . . 0.0 110.318 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.625 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 73.1 m95 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 108.039 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.421 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.625 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -60.02 -68.01 1.88 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.0 p -55.82 -28.81 58.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.433 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.525 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -69.89 -53.31 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.518 ' N ' HG23 ' B' ' 675' ' ' THR . . . -72.03 -55.22 7.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.8 OUTLIER -40.19 -55.29 2.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.331 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -61.0 -51.35 69.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.412 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -55.2 -30.07 59.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.503 HG21 ' CD2' ' B' ' 672' ' ' LEU . 57.4 t -72.64 -56.42 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 42.9 t -49.96 -54.74 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 mpt_? -54.2 -50.8 66.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.515 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 1.7 t80 -60.59 -44.57 96.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.482 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 2.5 mt-30 -55.07 -58.54 7.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.415 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 48.8 mm-40 -53.9 -34.01 58.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.487 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -75.51 -29.12 59.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.415 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.63 -55.67 31.07 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.566 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.4 OUTLIER -55.62 -50.77 69.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.0 mmmt -49.83 -40.12 40.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.537 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -73.97 -36.48 64.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.251 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.52 -35.04 72.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -65.72 -55.31 17.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.412 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -68.67 -27.96 66.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.537 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 8.5 tp -75.39 -46.4 33.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 19.7 t70 -67.81 -50.78 54.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.522 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.6 pt-20 -51.82 -48.22 63.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.522 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 46.6 mt -62.9 -51.85 66.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.4 ' O ' ' HG3' ' A' ' 76' ' ' ARG . 29.8 p -60.97 -18.98 60.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 12.3 m -93.51 -32.36 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.358 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -49.83 -54.29 20.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.44 ' O ' HG22 ' A' ' 80' ' ' VAL . 1.8 mp -54.04 -48.31 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.4 ' HG3' ' O ' ' A' ' 72' ' ' SER . 8.3 mtm180 -51.78 -41.24 61.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.314 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.8 mm-40 -76.45 -18.49 58.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -64.3 -21.83 66.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.6 19.0 5.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.504 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.1 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.509 0.77 . . . . 0.0 109.289 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.493 ' CG1' ' HB3' ' A' ' 37' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -68.75 -55.7 10.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.93 -15.85 56.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.472 ' CB ' HD23 ' A' ' 38' ' ' LEU . . . -47.56 -52.57 17.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.493 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -57.65 -48.35 79.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.47 -30.2 39.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.412 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -75.01 -39.33 61.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.451 HD12 ' CG2' ' A' ' 34' ' ' THR . 50.8 mm -60.64 -44.93 98.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.43 -60.13 3.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.75 -33.11 59.37 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.55 1.156 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.412 ' OD1' ' O ' ' B' ' 617' ' ' ALA . 12.9 m120 -76.27 -36.7 58.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.519 HG22 ' CB ' ' B' ' 673' ' ' ALA . 41.6 t -60.18 -57.1 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.9 p -59.36 -34.61 72.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.511 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -54.71 -51.44 65.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.998 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.466 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -67.46 -30.93 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.9 t-160 -56.26 -52.74 63.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.604 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 627' ' ' SER . . . . . 0.403 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.0 OUTLIER -78.91 -46.6 18.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.011 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.52 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 3.2 mt -42.2 -53.57 4.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.499 ' CD2' HD12 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.17 -44.98 61.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.9 OUTLIER -68.42 -26.92 65.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 109.348 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.409 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.2 mm-40 -74.54 -46.65 37.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -72.78 -37.22 57.41 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.469 1.106 . . . . 0.0 110.986 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -53.63 -34.88 60.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 0.78 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.511 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 10.2 mm-40 -67.06 -26.15 66.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.276 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.475 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -84.07 -34.69 24.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.014 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -43.96 -52.45 6.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 637' ' ' THR . . . . . 0.472 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.0 OUTLIER -63.36 -28.28 69.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.52 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 12.5 mttt -76.33 -44.96 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.554 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.6 mm? -76.0 -16.99 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.54 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -45.74 -35.94 4.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.492 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -61.39 -29.64 70.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -63.32 -26.22 68.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.553 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 17.2 m-90 -83.66 -35.92 24.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 107.984 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.99 41.15 0.15 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.492 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 115.84 160.66 12.5 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 3.8 p -101.03 57.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 0.77 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . -171.15 -36.56 0.03 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.097 . . . . 0.0 110.997 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.84 146.97 0.7 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.475 0.75 . . . . 0.0 110.045 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -54.11 -33.17 57.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.95 -72.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.54 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 2.9 t80 -51.05 -33.46 25.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 4.0 mt-30 -58.27 -54.53 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.291 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.468 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -56.68 -21.77 37.21 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.553 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 24.1 t -81.43 -41.65 19.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.542 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -52.67 -51.1 61.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.471 ' O ' ' N ' ' B' ' 660' ' ' ALA . 3.9 pt20 -65.13 -41.53 94.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.417 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 62.0 mttt -61.81 -31.12 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.646 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 34.6 t-105 -73.41 -53.69 10.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 107.991 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.483 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.2 OUTLIER -63.42 -30.91 71.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -52.77 -87.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 80.5 p -49.55 -25.02 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.369 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.483 ' HB1' ' CD1' ' B' ' 629' ' ' LEU . . . -56.21 -83.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.483 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.66 -27.92 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.487 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 26.8 tp10 -62.44 -49.94 73.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.42 HD11 ' O ' ' B' ' 665' ' ' LEU . 2.6 tm? -75.37 -33.5 61.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -64.38 -54.45 32.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -56.5 -51.86 66.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.515 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.8 -44.2 58.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.503 ' CD2' HG21 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -59.43 -42.94 93.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 109.303 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.523 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 3.8 mt-30 -57.4 -52.63 64.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . 0.443 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 1.8 t30 -70.54 -24.4 62.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.503 ' CD2' HG21 ' A' ' 54' ' ' VAL . 2.5 tm? -75.75 -46.01 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.519 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -80.82 -24.65 38.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.3 OUTLIER -64.8 -27.77 69.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 110.322 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.525 HG23 ' CB ' ' A' ' 49' ' ' ALA . 35.7 m -106.48 -10.87 16.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.543 ' O ' ' N ' ' B' ' 679' ' ' ALA . 8.4 mt -97.59 -54.53 6.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 30.4 t -41.66 -30.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.048 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.421 ' HG2' ' O ' ' B' ' 675' ' ' THR . 14.7 pt-20 -65.33 -39.33 92.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.543 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.0 109.324 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.7 56.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.432 HG21 ' N ' ' A' ' 10' ' ' LEU . 15.1 t -69.07 -31.27 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.409 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.499 ' CB ' HG23 ' A' ' 80' ' ' VAL . 42.7 mt -70.42 -48.39 56.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.3 -28.41 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -36.34 84.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 68.8 mm-40 -97.91 -34.98 10.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.439 ' N ' HD13 ' B' ' 639' ' ' LEU . . . -59.8 -50.2 74.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.28 -32.17 21.23 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -77.54 -31.01 53.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.598 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 90.7 t80 -74.03 -55.09 6.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.9 OUTLIER -38.27 -33.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.525 ' N ' ' O ' ' A' ' 17' ' ' PHE . 30.0 mt -57.24 -51.39 69.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.0 m -57.95 -44.94 87.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 109.975 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.65 -59.81 10.09 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 27.9 m-20 -55.13 -38.41 68.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 0.762 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.492 HD23 ' CD2' ' B' ' 629' ' ' LEU . 4.1 mt -54.87 -45.13 74.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.475 ' CD ' ' HE2' ' A' ' 65' ' ' LYS . 2.1 mtmm -66.37 -45.49 79.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.472 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 0.9 OUTLIER -52.32 -56.17 16.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.419 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.409 ' OE1' ' OG ' ' B' ' 624' ' ' SER . 28.4 mm-40 -53.75 -51.01 64.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 21.2 mt -51.09 -42.24 24.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.76 -41.88 99.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.472 ' HG2' ' O ' ' A' ' 26' ' ' THR . 59.2 mm-40 -54.67 -54.19 44.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.489 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 42.0 t -60.14 -57.75 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 -46.44 -41.15 13.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.2 -55.47 5.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.472 HG22 ' CB ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.12 -47.88 68.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.483 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.9 -25.75 12.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.8 -47.9 30.5 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.435 1.085 . . . . 0.0 110.99 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.2 -33.07 73.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 0.0 109.974 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.597 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -66.01 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.483 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.7 -27.71 7.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.345 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.408 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.19 -0.37 82.93 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.595 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -141.24 103.94 4.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.604 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 70.3 m95 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 108.022 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.486 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.3 -0.629 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.604 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -59.4 -68.2 1.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.47 1.106 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 63.2 p -56.5 -28.45 59.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 0.795 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.5 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -71.48 -54.06 11.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.515 ' N ' HG23 ' B' ' 675' ' ' THR . . . -71.69 -56.83 5.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.515 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.9 OUTLIER -41.38 -53.46 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.433 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -64.51 -44.59 90.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -58.75 -31.76 68.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.488 HG21 ' CD2' ' B' ' 672' ' ' LEU . 38.1 t -72.22 -55.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 25.4 t -49.34 -54.35 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.0 mtp180 -55.46 -50.0 70.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.523 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -59.84 -44.38 94.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.956 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.436 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -57.15 -57.51 12.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 110.293 -179.957 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 mm-40 -51.93 -36.02 47.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.482 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -71.35 -33.4 69.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.497 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.15 -55.06 37.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.421 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 10.1 m-80 -49.75 -53.68 23.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.254 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.13 -39.78 21.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.505 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.5 OUTLIER -70.53 -42.44 71.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.479 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -53.65 -40.83 66.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.419 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 14.3 tp60 -67.97 -55.12 13.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.325 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.476 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -58.53 -24.63 61.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.505 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 2.7 tp -72.1 -60.24 2.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.511 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.48 -50.59 72.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.164 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.523 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.5 pt-20 -45.72 -47.58 15.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.598 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 54.1 mt -74.72 -52.98 17.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -53.34 -24.81 12.97 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.8 m -91.52 -34.65 14.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.438 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.503 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -50.48 -26.31 4.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.506 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 16.0 mm -70.87 -55.73 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 0.0 109.265 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.434 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -55.87 -30.24 61.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.32 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -77.89 -25.31 48.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.458 ' CB ' ' O ' ' B' ' 642' ' ' ALA . . . -63.75 -24.27 67.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.81 18.23 6.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.499 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.1 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.532 HG12 HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.3 tt0 -70.92 -47.4 59.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.321 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.34 -22.93 40.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.472 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -47.04 -51.24 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.513 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -52.73 -54.25 36.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.85 42.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.937 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -71.46 -37.5 71.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.359 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.486 HG13 ' CG2' ' B' ' 676' ' ' ILE . 25.3 mm -61.43 -43.08 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -57.08 -59.6 4.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.15 -33.91 61.76 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.489 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 3.6 m120 -75.59 -31.41 59.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.482 HG21 ' CD2' ' B' ' 669' ' ' LEU . 38.8 t -67.27 -55.22 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 69.7 p -59.82 -36.87 77.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.382 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.469 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 57.2 m -51.61 -49.0 63.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.448 HD12 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -71.5 -29.92 37.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.5 t-160 -59.65 -48.32 82.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.568 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 m -80.66 -45.2 17.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.486 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 2.0 mt -44.14 -56.29 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.505 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -52.18 -44.65 64.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -64.87 -27.77 69.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.417 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.2 mm-40 -74.88 -49.61 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.442 ' HA3' ' CD1' ' A' ' 20' ' ' ILE . . . -68.5 -34.82 80.06 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.639 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.86 -32.35 63.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 0.81 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -71.83 -22.58 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.511 ' O ' ' CD2' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -89.79 -24.16 21.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.974 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.35 -52.01 64.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -66.74 -19.87 65.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.401 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 27.1 mtmt -86.82 -33.96 19.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.52 ' O ' ' N ' ' B' ' 642' ' ' ALA . 0.8 OUTLIER -89.01 -11.27 44.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.594 ' HB2' ' CG ' ' B' ' 651' ' ' TYR . . . -45.11 -45.16 11.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . . . . . . . . . . . -53.89 -30.63 46.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.52 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.56 -24.15 63.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.613 ' CZ2' HG12 ' B' ' 654' ' ' VAL . 20.1 m-90 -92.08 -15.12 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 108.003 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.36 -20.71 3.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 168.81 -179.73 41.46 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.448 ' HA ' ' CB ' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -108.58 68.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.751 . . . . 0.0 110.031 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 169.49 -31.15 0.16 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.56 145.13 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.961 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.01 -36.37 28.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.301 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.01 -71.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.594 ' CG ' ' HB2' ' B' ' 640' ' ' ALA . 3.6 t80 -52.22 -34.46 45.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 110.96 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -57.64 -53.71 55.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.402 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -55.99 -25.01 44.69 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.449 1.093 . . . . 0.0 111.039 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.613 HG12 ' CZ2' ' B' ' 643' ' ' TRP . 38.5 t -79.11 -47.37 22.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.453 0.737 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.525 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -49.01 -39.43 26.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.548 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -71.39 -36.68 71.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.402 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 33.3 mtmt -67.56 -36.49 81.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.639 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 27.9 t-105 -67.48 -57.28 6.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.133 . . . . 0.0 108.023 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.518 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.1 OUTLIER -64.61 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.548 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -51.87 -89.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 67.6 p -49.83 -25.81 3.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.536 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.53 -84.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.518 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.99 -28.13 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 110.413 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.482 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.6 tp10 -63.39 -50.92 67.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.273 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.572 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.9 tm? -77.34 -25.01 50.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -70.91 -52.34 20.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.473 ' ND2' ' O ' ' B' ' 663' ' ' THR . 79.4 m-20 -59.77 -52.63 64.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.523 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -49.89 -46.23 51.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.572 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -60.42 -38.27 83.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.1 mt-30 -63.66 -52.03 62.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -71.13 -24.9 62.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.488 ' CD2' HG21 ' A' ' 54' ' ' VAL . 1.5 tm? -73.89 -41.98 61.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.464 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -82.9 -16.51 47.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.5 mmt180 -69.99 -28.56 65.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.515 HG23 ' N ' ' A' ' 50' ' ' ALA . 31.8 m -105.55 -9.93 17.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.374 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.513 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 10.0 mt -96.52 -52.49 9.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.251 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 81.0 p -45.48 -29.42 1.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -65.03 -21.78 66.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.457 ' HB1' ' CB ' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.3 -48.38 14.21 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.9 t -66.22 -33.99 77.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.438 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.455 ' O ' ' N ' ' A' ' 14' ' ' ALA . 19.6 mt -69.18 -53.66 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.475 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -60.31 -26.84 66.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -34.44 75.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.263 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.1 mm-40 -98.44 -33.57 10.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.276 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.476 ' CB ' HG22 ' A' ' 75' ' ' ILE . . . -61.48 -56.53 19.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.39 -30.95 19.91 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.472 1.108 . . . . 0.0 110.951 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -78.32 -29.37 47.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.595 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 90.9 t80 -74.83 -56.41 4.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.416 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.16 -34.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.283 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -71.93 -48.64 43.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.519 ' N ' ' O ' ' A' ' 17' ' ' PHE . 31.4 mt -54.22 -50.43 55.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.359 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.503 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 2.0 t -58.09 -49.55 76.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -52.84 -59.81 8.82 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.476 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -55.82 -50.08 71.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.498 ' CD1' ' HB3' ' B' ' 628' ' ' LEU . 8.1 tp -48.51 -38.14 19.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.503 ' CG ' ' O ' ' A' ' 21' ' ' SER . 0.3 OUTLIER -73.64 -36.82 65.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.422 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.0 OUTLIER -57.67 -45.84 85.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.399 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.591 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.0 mp0 -68.8 -50.17 52.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.47 ' CG2' ' HE2' ' A' ' 65' ' ' LYS . 74.9 mt -51.21 -51.36 23.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.56 -40.34 91.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.41 ' O ' ' HB ' ' A' ' 34' ' ' THR . 32.0 mt-30 -58.22 -48.32 80.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.259 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.484 HG11 ' CD1' ' B' ' 618' ' ' ILE . 39.1 t -63.92 -54.34 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -47.33 -39.78 15.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.04 -53.09 7.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.981 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.495 HG22 ' CB ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.25 -44.61 68.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.432 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.464 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.88 -30.38 33.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.79 -46.27 31.36 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.426 ' O ' HG13 ' B' ' 611' ' ' ILE . 12.7 m -68.14 -35.98 78.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.456 ' O ' ' NE1' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -62.58 -64.48 0.91 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -51.39 -21.74 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -90.19 -1.03 76.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.505 1.128 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.647 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -139.99 99.75 3.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 0.755 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.648 ' CD1' ' HA3' ' A' ' 47' ' ' GLY . 55.5 m95 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.008 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.629 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.648 ' HA3' ' CD1' ' A' ' 42' ' ' TRP . . . -74.07 -64.78 2.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.5 p -50.26 -27.13 5.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.361 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.519 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -76.75 -51.5 11.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.481 ' N ' HG23 ' B' ' 675' ' ' THR . . . -74.09 -59.31 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.097 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.579 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER -40.3 -43.08 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.435 ' HB2' ' CZ ' ' A' ' 56' ' ' ARG . . . -68.23 -51.74 41.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.49 -31.04 55.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.469 ' CG2' HD13 ' B' ' 672' ' ' LEU . 9.4 t -72.63 -51.69 26.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.3 t -50.97 -54.43 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.435 ' CZ ' ' HB2' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -55.11 -53.26 58.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.355 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.546 ' CD1' HD13 ' B' ' 665' ' ' LEU . 1.3 t80 -58.97 -44.88 91.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.993 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.451 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -54.91 -56.82 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 110.302 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.432 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -56.11 -28.9 59.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.484 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.55 -29.17 33.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.446 ' N ' HD11 ' B' ' 665' ' ' LEU . . . -55.94 -39.09 71.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.303 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.432 ' ND2' ' HA ' ' A' ' 59' ' ' GLU . 1.3 m-80 -71.59 -48.53 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.6 -44.01 46.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.519 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.2 OUTLIER -70.56 -44.48 67.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.478 ' HG3' ' CD ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -55.1 -31.07 60.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.465 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 61.9 tp60 -71.98 -55.93 6.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.324 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.409 ' HG2' ' O ' ' B' ' 657' ' ' LYS . 0.3 OUTLIER -62.38 -24.39 67.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.485 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 4.7 tp -69.87 -59.67 2.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.41 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.88 -53.49 53.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.521 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.7 pt-20 -44.45 -47.11 9.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 110.264 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.595 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 80.8 mt -73.29 -41.03 57.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.421 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 1.7 p -60.62 -28.05 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.41 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -92.11 -31.5 15.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.421 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.403 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.1 m-80 -49.92 -29.57 8.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.476 HG22 ' CB ' ' A' ' 14' ' ' ALA . 9.6 mm -74.07 -44.34 50.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -39.4 63.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -75.46 -21.0 58.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -63.28 -21.95 66.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 105.69 18.94 10.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.475 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 4.8 t . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 109.271 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.455 HD13 ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -68.41 -55.47 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.55 -16.68 59.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.138 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.495 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -52.01 -51.65 55.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.464 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -54.77 -52.07 63.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.85 -29.87 43.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.997 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.45 -37.41 63.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.49 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 49.6 mm -62.49 -47.01 95.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -56.0 -65.75 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -52.46 -33.08 39.48 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 6.7 m120 -76.1 -32.62 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 0.759 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 37.3 t -65.69 -55.49 19.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.7 p -58.46 -39.55 80.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.554 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 23.7 m -50.76 -48.16 59.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.044 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.449 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -70.83 -29.99 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.1 t-160 -60.13 -46.11 90.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 5.2 m -81.97 -48.03 11.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.046 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.591 ' CD1' ' OE1' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -43.03 -53.65 4.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.486 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -51.52 -43.75 62.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.05 -26.21 66.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.409 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.8 mt-10 -75.02 -45.11 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -73.7 -37.21 52.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.118 . . . . 0.0 111.038 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.678 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.7 tptt -52.55 -35.99 54.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.5 mt-30 -67.28 -31.93 72.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.291 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.477 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -81.51 -19.39 42.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.012 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -63.03 -52.57 62.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -30.43 66.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 32.0 mtmt -79.13 -22.9 44.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.534 ' O ' ' N ' ' B' ' 642' ' ' ALA . 13.5 mt -102.53 -10.19 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.581 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.85 -40.88 10.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.404 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -55.96 -30.68 62.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.534 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -58.36 -22.33 53.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.54 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 15.2 m-90 -92.51 -16.42 25.8 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.73 -20.45 3.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.404 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 167.9 -176.09 42.59 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 5.2 p -111.98 67.6 0.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 0.771 . . . . 0.0 110.018 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 173.92 -33.03 0.11 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.1 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.01 142.12 12.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.0 tp10 -49.53 -35.44 20.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.5 -71.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.581 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.1 t80 -52.53 -34.59 50.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -56.8 -54.7 43.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.432 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -56.43 -24.8 47.46 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.984 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.54 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 41.9 t -79.88 -40.5 20.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.483 0.754 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.515 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -57.81 -50.46 73.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.432 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 5.7 pt20 -65.87 -44.72 84.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.409 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 44.0 mtmt -59.97 -26.7 66.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.678 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 41.1 t-105 -72.47 -54.26 9.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 108.022 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.565 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -64.78 -39.17 93.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.467 ' O ' HG21 ' B' ' 663' ' ' THR . . . -41.89 -85.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.25 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.519 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 39.0 p -52.21 -35.22 48.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 110.418 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.565 ' HB3' ' HA ' ' B' ' 659' ' ' ASP . . . -52.57 -83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.509 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 1.2 t -43.92 -31.61 0.92 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.59 1.181 . . . . 0.0 110.435 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.7 tp10 -59.24 -48.62 80.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.546 HD13 ' CD1' ' A' ' 57' ' ' PHE . 4.2 tp -80.03 -30.61 39.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.32 98.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.7 p30 -74.31 -36.4 63.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.495 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -67.62 -43.75 79.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.472 ' CD2' HG21 ' B' ' 622' ' ' VAL . 0.6 OUTLIER -63.14 -41.82 99.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -66.41 -53.72 32.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.32 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 48.1 t30 -61.32 -28.61 69.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.469 HD13 ' CG2' ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.7 -46.09 48.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.424 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -72.09 -19.33 61.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.113 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -70.92 -31.16 67.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.519 HG23 ' CB ' ' A' ' 49' ' ' ALA . 32.6 m -106.26 -10.69 16.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.445 1.091 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.548 ' O ' ' N ' ' B' ' 679' ' ' ALA . 6.2 mt -95.66 -55.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.424 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 36.9 t -43.72 -29.59 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.516 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.39 -29.73 70.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.548 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.431 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -63.54 -46.64 85.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.438 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -75.64 -47.06 28.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 110.446 179.949 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.563 ' O ' ' N ' ' A' ' 14' ' ' ALA . 15.6 mt -55.77 -51.56 66.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.426 ' N ' HG22 ' A' ' 80' ' ' VAL . . . -59.98 -28.32 67.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.431 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.23 -34.01 59.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.45 ' O ' ' ND2' ' A' ' 16' ' ' ASN . 4.3 mt-10 -90.81 -56.44 3.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.563 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.17 -35.56 59.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.86 -44.48 81.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.96 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . 0.452 ' OD1' ' N ' ' A' ' 17' ' ' PHE . 8.8 p30 -76.52 -30.54 57.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 0.757 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.589 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.8 t80 -67.1 -52.78 37.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 111.053 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.29 -30.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -75.62 -41.07 55.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.337 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.589 ' N ' ' O ' ' A' ' 17' ' ' PHE . 16.6 mt -67.44 -45.49 85.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.491 ' HA ' ' CD1' ' A' ' 68' ' ' LEU . 3.3 t -61.65 -55.1 34.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.026 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.85 -46.46 92.36 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 43.8 t0 -62.98 -36.92 85.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 0.76 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.519 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 4.2 mt -59.33 -53.8 54.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 ttpp -61.68 -37.42 84.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.409 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.7 m -55.7 -56.52 19.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.376 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.426 ' N ' HE21 ' A' ' 27' ' ' GLN . 7.3 mm-40 -55.5 -47.69 75.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.25 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.454 ' CG1' HD13 ' B' ' 665' ' ' LEU . 1.1 mt -52.43 -44.83 44.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -42.78 99.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.447 ' O ' ' HB ' ' A' ' 34' ' ' THR . 32.3 mm-40 -55.62 -50.67 69.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.301 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.511 HG13 ' CE2' ' A' ' 57' ' ' PHE . 19.8 t -62.02 -56.48 17.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.419 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 19.2 mt-10 -47.53 -40.85 19.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.298 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -55.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.493 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.05 -41.96 65.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.462 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -55.81 -17.96 7.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.43 -59.73 6.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -59.55 -33.98 72.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.462 HD12 ' CD1' ' B' ' 611' ' ' ILE . 0.7 OUTLIER -61.72 -71.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.462 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.21 -21.36 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 110.35 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.67 0.67 80.36 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.671 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -148.61 113.7 5.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 0.0 110.338 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.673 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 58.6 m95 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 107.999 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.673 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.635 ' HA3' ' CD1' ' A' ' 42' ' ' TRP . . . -72.2 -66.51 2.07 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.534 1.146 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 40.3 p -51.25 -28.23 11.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 0.742 . . . . 0.0 110.403 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.534 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -75.3 -52.81 9.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.503 ' N ' HG23 ' B' ' 675' ' ' THR . . . -73.43 -58.04 3.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.607 ' N ' ' O ' ' A' ' 47' ' ' GLY . 1.1 tm0? -39.71 -51.86 2.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.287 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.444 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -62.71 -48.0 81.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.458 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.68 -27.96 66.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.16 . . . . 0.0 109.256 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.48 ' N ' ' O ' ' A' ' 50' ' ' ALA . 59.9 t -74.2 -39.09 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.4 t -66.01 -53.17 40.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 -55.41 -49.84 71.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.256 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.511 ' CE2' HG13 ' A' ' 31' ' ' VAL . 1.2 t80 -62.9 -43.55 98.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 110.984 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.428 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.9 mm-40 -57.58 -58.99 5.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.27 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -55.44 -31.71 62.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.123 . . . . 0.0 110.308 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.472 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -77.56 -28.19 51.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.555 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.46 -56.35 22.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.582 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -51.77 -51.92 52.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -50.52 -37.49 39.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.531 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.07 -36.47 61.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.555 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.61 -33.1 70.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -68.38 -54.02 20.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.331 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.42 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 0.3 OUTLIER -69.46 -28.89 66.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.531 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 7.1 tp -74.72 -38.73 62.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.343 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -76.64 -49.42 16.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.49 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.2 pt-20 -52.44 -46.49 66.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.516 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 29.6 mt -64.37 -48.78 83.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.107 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.9 p -59.81 -25.09 64.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.3 m -92.35 -27.34 17.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 110.413 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.4 m-80 -50.99 -55.95 14.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.506 HG21 ' CG1' ' A' ' 80' ' ' VAL . 1.3 mp -59.49 -46.71 92.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -49.66 -40.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.5 mm100 -80.17 -14.88 58.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.358 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -63.18 -23.88 67.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.63 17.58 6.45 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.506 ' CG1' HG21 ' A' ' 75' ' ' ILE . 1.4 p . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.521 ' CD1' ' HG2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . 0.404 ' N ' HG21 ' B' ' 611' ' ' ILE . 55.9 tt0 -64.12 -48.33 76.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.08 -17.17 50.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.421 ' CB ' HD23 ' A' ' 38' ' ' LEU . . . -52.87 -52.39 57.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.479 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -53.82 -51.59 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.56 -29.55 26.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.021 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -75.08 -32.75 61.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.507 ' O ' ' N ' ' B' ' 622' ' ' VAL . 46.5 mm -68.65 -48.5 71.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -52.04 -65.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.296 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . 0.415 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.95 -34.05 37.49 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.459 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 2.8 m120 -75.52 -31.59 60.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.775 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.507 ' N ' ' O ' ' B' ' 618' ' ' ILE . 25.6 t -66.85 -54.22 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 56.8 p -60.14 -37.87 81.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.435 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 68.4 m -51.77 -49.85 61.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 109.958 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.436 ' HA ' ' HB2' ' B' ' 628' ' ' LEU . 0.7 OUTLIER -69.19 -30.0 44.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.4 t-160 -58.51 -49.68 76.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.638 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.37 -46.33 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.519 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 3.1 mt -43.03 -55.15 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.338 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.443 ' CD2' HD13 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.62 -44.94 63.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -66.89 -26.95 67.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.408 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.6 mt-10 -74.71 -47.32 32.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.311 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.73 -35.88 66.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.634 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.6 tptt -56.66 -33.68 66.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 0.756 . . . . 0.0 109.34 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -68.99 -20.41 64.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.514 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.1 OUTLIER -91.48 -34.74 14.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.025 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -43.18 -50.91 6.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -65.76 -27.86 68.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.151 . . . . 0.0 110.416 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.506 ' N ' ' O ' ' B' ' 635' ' ' SER . 30.9 mtmt -80.72 -27.99 36.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.514 ' N ' ' O ' ' B' ' 635' ' ' SER . 2.1 mm? -93.41 -11.79 31.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.534 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -46.25 -43.6 15.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.459 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -57.3 -31.09 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.486 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -58.92 -21.37 57.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.643 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 23.5 m-90 -95.6 4.96 52.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 108.03 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 102.74 8.96 41.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.459 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 136.98 178.28 15.7 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 83.3 p -104.78 -19.54 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 0.776 . . . . 0.0 110.01 179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.2 21.38 42.59 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.98 133.67 52.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.981 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -50.85 -23.73 3.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -59.28 -70.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.534 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 5.5 t80 -50.9 -30.22 14.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 110.967 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.437 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 2.6 mt-30 -59.57 -56.59 20.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.469 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -54.67 -23.1 27.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.643 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 24.6 t -79.41 -42.54 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.508 0.77 . . . . 0.0 109.315 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.498 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -51.12 -55.05 19.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.469 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.9 pm0 -62.42 -36.59 82.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 21.1 mtmt -65.94 -28.55 69.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.634 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 47.7 t-105 -77.23 -56.28 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 107.996 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.487 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.4 OUTLIER -63.66 -27.78 69.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.447 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.83 -90.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.409 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 44.9 p -50.67 -24.55 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.438 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.508 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.82 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.487 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.1 OUTLIER -45.77 -27.27 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.39 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.472 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.2 tp10 -62.94 -49.89 72.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.331 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.581 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 2.1 tm? -77.89 -26.7 49.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -69.62 -49.33 54.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' B' ' 663' ' ' THR . 82.3 m-20 -63.44 -50.68 68.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.504 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -51.37 -42.76 61.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.581 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -62.04 -41.73 98.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.525 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.2 mt-30 -61.21 -50.77 71.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -72.67 -25.31 61.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.478 ' N ' ' O ' ' B' ' 668' ' ' ALA . 1.2 tm? -75.95 -41.4 51.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.472 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -83.01 -16.65 46.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.525 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.0 OUTLIER -70.63 -29.76 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.534 HG23 ' CB ' ' A' ' 49' ' ' ALA . 39.8 m -104.32 -8.12 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.38 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.539 ' O ' ' N ' ' B' ' 679' ' ' ALA . 7.2 mt -97.84 -52.9 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 13.1 t -43.6 -30.08 0.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.986 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.428 ' HG2' ' O ' ' B' ' 675' ' ' THR . 13.7 pt-20 -63.69 -31.93 73.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.301 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.413 ' CB ' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.79 84.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -76.18 -41.35 49.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.397 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.496 ' CB ' HG23 ' A' ' 80' ' ' VAL . 12.3 mt -58.59 -55.93 28.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.481 ' HB1' ' CG1' ' A' ' 80' ' ' VAL . . . -57.19 -30.49 64.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -64.62 -35.37 80.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.54 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.1 mp0 -99.14 -36.15 9.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 17' ' ' PHE . . . -61.97 -49.14 77.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.09 -31.19 8.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -85.65 -26.76 25.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 0.785 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.599 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 80.9 t80 -74.62 -55.85 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.965 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.411 ' O ' ' OG ' ' A' ' 21' ' ' SER . 0.8 OUTLIER -37.5 -38.49 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.132 . . . . 0.0 110.309 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -66.01 -46.51 77.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.284 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.528 ' N ' ' O ' ' A' ' 17' ' ' PHE . 18.1 mt -58.88 -46.33 91.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 17.0 p -57.83 -55.29 36.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.57 -60.22 8.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.47 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 20.8 t0 -50.57 -50.79 52.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 0.778 . . . . 0.0 109.286 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.494 HD23 ' CD2' ' B' ' 629' ' ' LEU . 11.4 tp -50.17 -38.33 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.465 ' CG ' ' O ' ' A' ' 21' ' ' SER . 1.2 mmmm -72.15 -46.44 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -52.32 -39.97 61.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 110.401 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 36.3 mm-40 -71.18 -48.48 51.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.473 ' CG2' ' HE2' ' A' ' 65' ' ' LYS . 78.2 mt -53.85 -46.93 64.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -62.69 -41.8 99.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.402 ' O ' ' HB ' ' A' ' 34' ' ' THR . 28.9 mt-30 -55.08 -42.6 73.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.486 HG12 ' CD1' ' B' ' 618' ' ' ILE . 24.7 t -69.15 -55.1 16.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.4 ' OE1' ' OE1' ' A' ' 58' ' ' GLN . 1.8 mt-10 -45.87 -41.65 11.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.28 -55.26 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.979 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.46 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.1 -47.2 68.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.445 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.41 -34.38 47.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.03 -42.97 24.05 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -71.97 -20.87 61.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 0.769 . . . . 0.0 110.042 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.3 OUTLIER -82.49 -61.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.474 ' NE2' HG12 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -52.05 -27.49 13.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.13 -2.44 80.55 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.546 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -136.94 99.82 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 0.799 . . . . 0.0 110.291 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 62.4 m95 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.435 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.547 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -65.11 -68.55 1.62 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.544 1.152 . . . . 0.0 110.972 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 44.8 p -58.61 -33.88 70.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 110.408 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.477 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -63.5 -53.76 46.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.48 ' N ' HG23 ' B' ' 675' ' ' THR . . . -70.14 -53.34 17.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.53 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.9 OUTLIER -46.66 -55.67 7.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.337 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.481 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -59.99 -22.55 62.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -78.99 -56.19 4.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.474 HG12 ' NE2' ' A' ' 39' ' ' GLN . 0.2 OUTLIER -61.78 -39.78 84.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.353 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.538 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.51 -51.78 68.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.538 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 1.1 mtt-85 -63.5 -42.9 98.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.463 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -64.64 -37.41 87.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.4 ' OE1' ' OE1' ' A' ' 32' ' ' GLU . 2.8 mm-40 -61.43 -52.13 65.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.425 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 mm-40 -59.97 -29.69 68.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.464 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -80.07 -28.92 39.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.471 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -55.46 -43.88 75.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.438 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 4.5 m-80 -60.34 -57.47 12.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.434 ' CE ' ' HA ' ' A' ' 60' ' ' ALA . 4.7 mtmt -48.14 -38.61 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.411 ' O ' ' HG3' ' A' ' 67' ' ' GLU . 0.3 OUTLIER -74.57 -34.7 62.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.473 ' HE2' ' CG2' ' A' ' 28' ' ' ILE . 0.0 OUTLIER -66.57 -30.49 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.422 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -76.81 -54.24 6.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.473 ' HG3' ' N ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -54.46 -29.94 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.473 ' N ' ' HG3' ' A' ' 67' ' ' GLU . 0.7 OUTLIER -70.04 -57.88 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.525 ' O ' ' N ' ' A' ' 73' ' ' THR . 5.2 t0 -63.77 -51.84 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.517 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.8 pt-20 -45.89 -47.33 16.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.599 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 15.6 mt -74.95 -53.61 16.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.401 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 7.4 p -53.85 -23.53 12.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.004 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.525 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -92.69 -31.67 15.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.443 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.6 m-80 -49.45 -54.8 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.247 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.418 ' HA ' ' HB2' ' B' ' 642' ' ' ALA . 2.2 mp -59.34 -45.0 93.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.2 mmp_? -52.75 -39.71 62.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.324 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.0 mm100 -78.28 -18.05 55.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.81 -23.85 67.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.13 18.43 6.78 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.026 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.496 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.7 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.524 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.64 -52.38 57.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.318 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.14 -16.21 41.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.461 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -46.24 -52.51 12.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.421 ' HB1' ' O ' ' B' ' 676' ' ' ILE . . . -56.51 -49.2 75.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.1 -29.89 46.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.992 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -75.23 -39.94 59.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.486 ' CD1' HG12 ' A' ' 31' ' ' VAL . 32.3 mm -61.59 -45.32 98.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -56.58 -62.6 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.48 -34.94 60.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.536 1.147 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.482 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 10.5 m120 -74.43 -33.29 62.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 0.783 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.476 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 23.0 t -65.4 -54.95 22.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 76.3 p -59.21 -37.99 78.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.409 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.501 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -51.93 -47.97 64.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 110.006 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.473 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -71.78 -30.29 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.4 t-160 -60.22 -46.88 88.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.572 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 16.0 m -81.11 -46.93 14.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.494 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 0.9 OUTLIER -43.53 -54.55 4.81 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.512 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.7 OUTLIER -51.74 -44.96 63.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 8.6 t70 -65.84 -29.61 70.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.419 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.4 mm-40 -72.83 -50.67 22.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -67.01 -36.86 91.55 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.4 tptt -55.37 -34.68 64.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 0.769 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.501 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 6.4 mm-40 -66.35 -25.56 66.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.443 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.2 OUTLIER -86.05 -33.97 20.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.04 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.542 HD22 ' CE3' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -44.91 -51.65 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 637' ' ' THR . . . . . 0.44 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.1 OUTLIER -62.48 -29.05 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.54 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 6.9 mttp -76.99 -40.28 47.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.539 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.7 mm? -82.41 -10.5 59.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.552 ' HA ' ' CD1' ' B' ' 651' ' ' TYR . . . -44.67 -45.15 9.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.516 ' HA ' ' HA3' ' B' ' 645' ' ' GLY . . . -58.84 -32.4 69.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -52.23 -21.64 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.6 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 27.2 m-90 -101.13 -26.32 13.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 108.004 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 179.53 -71.15 0.07 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.516 ' HA3' ' HA ' ' B' ' 641' ' ' ALA . . . 172.84 52.29 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.423 ' OG ' ' O ' ' B' ' 645' ' ' GLY . 78.4 p 55.09 165.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 0.762 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 50.55 19.45 3.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 26.9 p -103.27 138.3 40.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 109.962 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 5.5 pt-20 -48.22 -43.01 31.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.276 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.3 -62.5 1.67 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.552 ' CD1' ' HA ' ' B' ' 640' ' ' ALA . 6.0 t80 -57.56 -30.77 65.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -60.95 -53.1 61.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 110.286 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.9 -24.4 49.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.6 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 40.3 t -80.09 -44.36 22.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.452 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -53.29 -46.48 69.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.525 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.45 -35.93 81.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.348 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -68.48 -28.41 67.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.636 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 18.3 t-105 -75.86 -55.35 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 107.987 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.465 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -66.37 -28.54 68.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.525 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -54.59 -89.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.447 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 44.8 p -49.93 -24.17 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.555 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -56.04 -83.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.455 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.25 -25.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.426 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.476 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 5.2 tp10 -65.46 -49.12 70.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 0.0 110.308 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.502 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.42 -25.14 42.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -71.39 -49.42 42.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.516 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -65.06 -39.46 93.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.516 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.97 -38.56 89.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.487 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 1.4 mt -67.32 -46.79 72.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.02 -53.27 60.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -59.65 -27.25 66.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.492 ' HG ' ' CD1' ' B' ' 676' ' ' ILE . 0.7 OUTLIER -73.67 -56.56 4.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.499 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -63.45 -17.21 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -71.13 -35.43 71.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.545 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 61.0 m -106.45 -9.18 16.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.382 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.492 ' CD1' ' HG ' ' B' ' 672' ' ' LEU . 4.5 mt -95.96 -53.73 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 22.9 t -45.5 -30.52 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.991 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -62.1 -24.04 66.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.345 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 12' ' ' GLN . . . -56.44 -48.54 76.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.608 1.192 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.522 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.18 -55.48 34.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 110.396 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.522 ' N ' ' CG2' ' A' ' 9' ' ' THR . 37.2 mt -59.67 -38.23 80.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.432 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -71.41 -28.24 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -74.4 -31.47 62.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.343 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.447 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 5.3 mt-10 -94.96 -49.96 5.32 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.481 ' N ' HD13 ' B' ' 639' ' ' LEU . . . -53.19 -26.58 17.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -67.08 -49.8 50.86 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.524 1.14 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . 0.447 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.5 p30 -66.55 -26.54 67.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.75 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.6 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 90.8 t80 -73.24 -55.08 6.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.63 -33.92 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.45 -42.7 64.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.571 ' N ' ' O ' ' A' ' 17' ' ' PHE . 28.0 mt -61.87 -47.47 93.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 36.3 t -59.9 -43.92 94.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 110.034 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.74 -60.32 7.09 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.405 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 44.0 t0 -52.61 -48.51 66.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 0.794 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.501 ' CD1' ' HB3' ' B' ' 628' ' ' LEU . 11.2 tp -51.84 -50.87 60.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.469 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -61.94 -43.12 99.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.325 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.432 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.2 m -52.69 -52.52 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.361 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.416 ' OE1' ' OG ' ' B' ' 624' ' ' SER . 22.6 mm-40 -61.45 -43.03 99.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.433 HG23 ' NZ ' ' A' ' 65' ' ' LYS . 64.5 mt -57.12 -37.83 57.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -68.52 -39.91 81.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.435 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 40.9 mm-40 -54.9 -47.68 74.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 0.0 110.268 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.506 HG21 ' CB ' ' B' ' 621' ' ' ASN . 48.4 t -64.76 -54.25 32.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.426 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 26.6 mt-10 -46.93 -38.88 11.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -53.54 6.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.019 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.478 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.1 m -52.42 -46.8 66.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 110.412 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.483 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.81 -29.97 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.61 -48.25 22.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -66.46 -34.1 77.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.495 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -65.28 -65.4 0.68 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.483 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.64 -24.47 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.37 1.64 82.36 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.536 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -143.09 100.09 3.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 180.0 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.6 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 61.6 m95 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.6 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -62.54 -67.48 2.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.033 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.5 p -56.87 -29.98 63.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 0.723 . . . . 0.0 110.425 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.52 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -70.2 -51.63 29.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.469 ' N ' HG23 ' B' ' 675' ' ' THR . . . -69.64 -52.91 21.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.522 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 1.8 tm0? -46.68 -56.44 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.343 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.515 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -59.15 -23.58 62.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.269 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.451 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -78.36 -58.12 3.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.581 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.2 OUTLIER -59.33 -40.01 80.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.543 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.94 -51.75 69.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.543 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.2 OUTLIER -61.8 -43.51 98.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.492 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -65.68 -39.23 91.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.969 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.521 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.5 mm-40 -57.99 -59.08 5.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.426 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 44.4 mm-40 -54.04 -33.35 57.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.495 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.96 -28.91 43.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.475 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.5 -48.67 76.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.521 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 0.7 OUTLIER -61.99 -48.85 78.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.362 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.01 -36.53 28.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.486 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.0 OUTLIER -74.22 -43.74 55.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.238 -179.946 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.475 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.87 -37.75 74.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.403 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 6.8 tp60 -66.62 -54.34 24.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.427 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -62.63 -25.28 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.522 HD22 ' CZ3' ' B' ' 658' ' ' TRP . 12.3 mt -70.88 -54.14 12.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.474 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -66.75 -51.54 54.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.7 pt-20 -46.62 -46.48 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.6 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 78.3 mt -71.93 -45.03 66.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.8 p -60.54 -25.31 66.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.474 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.23 -29.2 17.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.391 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.462 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.2 m-80 -52.77 -26.97 15.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.514 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 7.7 mm -72.9 -45.84 54.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.418 ' CD ' ' N ' ' A' ' 76' ' ' ARG . 1.2 mpt_? -56.02 -38.75 70.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.318 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -76.4 -21.58 55.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.484 ' CB ' ' HB2' ' B' ' 642' ' ' ALA . . . -64.15 -19.93 65.64 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 109.85 18.36 8.95 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.483 HG22 ' CB ' ' A' ' 10' ' ' LEU . 2.6 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.51 0.77 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.435 HG12 HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -70.8 -57.91 4.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -78.92 -17.23 55.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.457 ' CB ' HD23 ' A' ' 38' ' ' LEU . . . -45.73 -49.67 14.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.455 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -57.52 -51.1 70.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -30.65 36.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.97 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.403 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.13 -39.65 65.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.478 HD12 ' CG2' ' A' ' 34' ' ' THR . 23.9 mm -59.71 -44.52 93.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -56.48 -57.95 10.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -57.67 -37.96 85.77 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.507 1.129 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.506 ' CB ' HG21 ' A' ' 31' ' ' VAL . 24.1 m120 -71.99 -33.61 68.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 0.76 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.454 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 24.7 t -64.25 -53.64 40.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 65.9 p -61.59 -38.25 86.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.448 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 0.4 OUTLIER -50.59 -48.31 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.95 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.418 ' O ' ' HB2' ' B' ' 629' ' ' LEU . 0.9 OUTLIER -70.36 -29.79 40.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.1 t-160 -60.76 -46.82 88.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.596 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.2 m -81.27 -47.88 12.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.965 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.501 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.6 mt -43.13 -54.33 4.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.512 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -53.0 -45.49 67.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.98 -26.28 68.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.433 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.2 mm-40 -75.6 -49.8 17.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -68.4 -35.83 82.84 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.8 tptt -56.51 -32.41 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -70.77 -22.79 62.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.498 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.4 OUTLIER -90.7 -30.21 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.964 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -48.82 -51.36 29.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -21.74 65.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.413 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 33.2 mtmt -84.57 -29.26 26.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.519 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.8 mm? -94.27 -14.92 24.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.566 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -46.83 -36.89 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.498 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -61.72 -28.99 69.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.38 -40.26 93.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.575 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 21.0 m-90 -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 108.007 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 118.66 60.9 0.28 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.498 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.21 151.1 27.77 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.2 p -89.95 -16.77 29.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.518 0.775 . . . . 0.0 109.96 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -98.68 19.52 54.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -103.15 139.62 38.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 0.764 . . . . 0.0 110.006 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.05 -32.41 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.566 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 6.8 t80 -50.26 -35.27 26.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -56.55 -54.13 49.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.68 -23.58 44.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.448 1.093 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.575 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 40.2 t -80.19 -46.66 21.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 0.774 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.504 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -49.58 -41.24 41.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.306 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.551 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -70.02 -35.6 74.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.266 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -69.47 -31.64 70.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.646 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 32.1 t-105 -72.81 -54.36 9.05 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.519 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.8 OUTLIER -67.97 -27.87 66.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.551 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.94 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.486 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 49.4 p -49.45 -31.04 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.512 ' CB ' HD13 ' B' ' 629' ' ' LEU . . . -53.93 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.519 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 1.4 t -43.54 -33.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.406 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.495 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.3 tp10 -57.18 -48.87 77.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 110.302 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.473 HD13 ' O ' ' A' ' 57' ' ' PHE . 3.9 tp -78.8 -29.61 44.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -62.57 -40.01 95.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.494 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.9 p30 -76.39 -36.22 58.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.494 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -67.48 -44.39 78.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.484 ' HG ' ' CD1' ' A' ' 57' ' ' PHE . 0.5 OUTLIER -62.13 -45.91 91.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -61.14 -53.84 51.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 3.2 t30 -59.98 -29.88 68.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.581 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 0.2 OUTLIER -73.48 -42.32 62.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.456 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -77.14 -16.91 58.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.6 mtt180 -72.92 -31.12 64.42 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.319 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.52 HG23 ' CB ' ' A' ' 49' ' ' ALA . 99.7 m -105.94 -8.71 17.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.378 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.481 ' CD1' ' HG ' ' B' ' 672' ' ' LEU . 17.5 mt -98.52 -54.05 7.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.456 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 45.2 t -44.66 -29.79 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.412 ' HG2' ' O ' ' B' ' 675' ' ' THR . 15.9 pt-20 -61.29 -26.93 68.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.436 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.57 -47.42 69.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.468 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -70.34 -49.42 49.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.395 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.468 ' N ' ' CG2' ' A' ' 9' ' ' THR . 77.5 mt -57.37 -40.61 78.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.436 ' CB ' ' O ' ' A' ' 7' ' ' ALA . . . -68.95 -30.96 69.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 tm0? -74.77 -30.06 61.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.465 ' OE1' ' NZ ' ' B' ' 638' ' ' LYS . 8.7 mm-40 -92.9 -46.8 7.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.294 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.416 ' HB1' ' O ' ' A' ' 10' ' ' LEU . . . -53.77 -48.96 69.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.26 -31.99 50.62 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 111.032 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -82.79 -26.94 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.576 ' O ' ' N ' ' A' ' 20' ' ' ILE . 93.1 t80 -72.96 -55.2 6.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -39.0 -35.22 0.19 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.96 -42.1 81.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.27 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.576 ' N ' ' O ' ' A' ' 17' ' ' PHE . 29.3 mt -65.7 -46.29 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 33.3 p -59.73 -50.82 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.033 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.56 -56.95 21.48 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.443 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 8.9 m-20 -52.97 -50.27 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.276 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.509 HD23 ' CD2' ' B' ' 629' ' ' LEU . 12.7 tp -52.14 -38.44 57.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -73.5 -35.07 65.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.3 m -60.45 -44.08 96.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.552 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -69.04 -49.59 56.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.461 HG23 ' NZ ' ' A' ' 65' ' ' LYS . 36.2 mt -52.44 -49.45 43.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.93 -41.73 92.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.572 1.17 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 -56.36 -42.31 77.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 110.311 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.507 HG12 ' CD1' ' B' ' 618' ' ' ILE . 28.7 t -67.94 -55.35 17.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -46.26 -37.19 6.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 3.6 t -80.82 -54.51 5.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.425 ' CG2' ' O ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.19 -42.96 66.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 110.406 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.458 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.03 -26.22 10.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -51.97 -53.5 29.96 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.499 1.125 . . . . 0.0 111.009 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 16.9 m -60.4 -27.01 67.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 0.0 110.016 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.584 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -74.37 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.517 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -53.67 -17.1 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.84 2.97 87.84 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.507 1.13 . . . . 0.0 111.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.594 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 20.7 tt0 -158.74 116.12 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 0.765 . . . . 0.0 110.267 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.594 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 45.8 m95 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.151 . . . . 0.0 107.979 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.575 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -63.09 -68.46 1.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.444 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 67.5 p -52.26 -29.04 21.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.768 . . . . 0.0 110.385 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.514 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -71.01 -49.89 40.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.486 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -77.57 -59.81 2.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.56 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.1 OUTLIER -40.77 -37.7 0.8 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.473 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.2 -45.46 33.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.46 -59.52 4.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.514 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.1 OUTLIER -57.03 -39.62 67.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.413 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 1.6 t -56.85 -52.28 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -50.68 65.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.458 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.26 -36.11 65.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.476 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.4 mm-40 -60.53 -57.55 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.509 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 5.0 mm-40 -55.75 -26.63 46.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.464 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.98 -28.28 29.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.351 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.433 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.07 -59.92 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.249 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.69 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.17 -45.52 61.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 5.2 mmmt -51.57 -39.27 57.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 109.335 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.435 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.3 mt-30 -74.09 -40.51 62.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.461 ' NZ ' HG23 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -56.68 -43.09 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -66.28 -54.72 21.53 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.277 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.413 ' OE1' ' CD ' ' A' ' 70' ' ' GLU . 2.5 mm-40 -56.8 -29.08 62.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.435 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.5 OUTLIER -70.99 -56.63 5.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' THR . 2.6 t0 -63.51 -52.78 59.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.086 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -47.76 -47.86 30.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 77.7 mt -70.22 -43.85 78.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.81 -27.03 67.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.958 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.91 -31.33 15.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -51.26 -34.29 32.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.568 HD12 ' CH2' ' B' ' 643' ' ' TRP . 13.0 mm -63.39 -51.95 64.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mtm180 -52.87 -26.15 13.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -81.96 -23.84 35.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.274 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.517 ' CB ' ' O ' ' B' ' 642' ' ' ALA . . . -66.52 -20.32 66.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.3 12.49 10.78 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.518 ' CG1' HG23 ' A' ' 75' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.584 ' CG1' HD12 ' A' ' 38' ' ' LEU . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -57.83 -33.39 68.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.232 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.06 -24.33 30.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.352 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.425 ' O ' ' CG2' ' A' ' 34' ' ' THR . . . -54.07 -51.13 65.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.343 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.506 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -57.83 -49.74 75.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.48 -30.08 39.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 110.005 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.21 -40.05 62.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.305 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.507 ' CD1' HG12 ' A' ' 31' ' ' VAL . 17.9 mm -60.05 -43.95 93.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -54.92 -58.36 7.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.42 -40.69 94.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.475 1.109 . . . . 0.0 110.952 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.498 ' CB ' HG21 ' A' ' 31' ' ' VAL . 15.9 m120 -67.87 -35.98 79.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 0.782 . . . . 0.0 109.273 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.473 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 27.8 t -60.72 -53.88 42.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.338 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 66.9 p -61.47 -37.73 84.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.418 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.486 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -51.83 -48.35 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.994 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.471 HD11 ' CD1' ' B' ' 669' ' ' LEU . 1.1 mp -71.28 -29.98 38.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.2 t-160 -60.75 -47.06 87.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 4.0 m -80.8 -48.17 12.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.481 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.3 mt -42.7 -55.12 3.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.519 ' CD1' ' HB1' ' B' ' 662' ' ' ALA . 0.6 OUTLIER -52.38 -45.98 66.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.282 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.62 -26.47 67.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.404 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.4 mm-40 -74.99 -46.58 34.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.412 ' CA ' HG23 ' A' ' 20' ' ' ILE . . . -72.47 -36.41 59.1 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.512 1.132 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.665 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 4.0 tptt -56.97 -32.63 66.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.456 ' O ' ' HD3' ' B' ' 638' ' ' LYS . 2.9 mm100 -71.75 -19.53 62.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.565 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.1 OUTLIER -94.09 -26.6 16.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.988 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.2 mm? -53.46 -36.53 61.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 637' ' ' THR . . . . . 0.467 ' HG1' ' N ' ' B' ' 638' ' ' LYS . 0.4 OUTLIER -73.88 -64.87 0.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.406 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.565 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 4.6 pttt -55.35 -18.31 6.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.541 ' HB2' ' O ' ' B' ' 635' ' ' SER . 78.8 mt -99.92 -20.66 16.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.576 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -47.05 -40.93 15.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.442 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -54.06 -30.93 50.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.517 ' O ' ' CB ' ' A' ' 78' ' ' ALA . . . -62.39 -19.87 63.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.582 ' CD1' HG22 ' B' ' 654' ' ' VAL . 16.8 m-90 -93.89 8.3 41.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 108.011 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 87.13 53.97 2.7 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.442 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 103.6 163.49 25.23 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.5 p -103.12 -8.57 20.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.951 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -106.88 13.14 41.66 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -95.9 143.99 26.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.747 . . . . 0.0 110.009 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -56.04 -31.71 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.01 -70.24 0.09 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.576 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 3.1 t80 -51.46 -37.41 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.989 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -56.99 -53.44 57.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.42 -25.27 40.9 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.12 . . . . 0.0 111.019 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.582 HG22 ' CD1' ' B' ' 643' ' ' TRP . 38.7 t -79.83 -46.38 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.545 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.82 -45.59 50.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.517 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.87 -39.27 93.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.405 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 56.4 mtmt -67.32 -31.53 71.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.665 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 22.2 t-105 -74.43 -54.86 6.74 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.457 ' O ' ' CG2' ' B' ' 663' ' ' THR . 25.5 t0 -65.45 -28.76 69.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.517 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -55.97 -87.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 55.1 p -49.94 -26.57 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.428 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.519 ' HB1' ' CD1' ' B' ' 629' ' ' LEU . . . -54.96 -85.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.457 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.97 -26.97 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.426 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.483 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 8.9 tp10 -65.02 -48.79 72.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.521 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -79.28 -26.53 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -69.65 -49.59 52.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.8 p30 -66.03 -40.59 91.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.509 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -62.14 -35.5 78.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.471 ' CD1' HD11 ' B' ' 625' ' ' ILE . 1.8 mt -69.85 -39.8 76.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -67.08 -52.06 46.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.7 t30 -61.89 -27.49 68.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.54 ' CD1' HD13 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -75.78 -50.75 14.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.486 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -69.94 -18.13 63.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -70.77 -32.22 69.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.514 HG23 ' CB ' ' A' ' 49' ' ' ALA . 30.5 m -107.18 -9.14 16.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.375 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.578 ' O ' ' N ' ' B' ' 679' ' ' ALA . 8.0 mt -97.92 -55.58 5.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.486 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 25.3 t -42.47 -30.56 0.35 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.425 ' HG2' ' O ' ' B' ' 675' ' ' THR . 18.8 pt-20 -64.54 -34.21 77.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.336 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.578 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.57 76.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.35 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.446 HG21 ' N ' ' A' ' 10' ' ' LEU . 6.7 t -65.73 -35.92 82.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.423 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.446 ' N ' HG21 ' A' ' 9' ' ' THR . 23.7 mt -65.73 -55.49 17.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.422 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -57.84 -35.73 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.97 -39.51 94.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.436 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 24.5 mm-40 -87.36 -33.11 19.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 110.253 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.471 ' CA ' HD13 ' B' ' 639' ' ' LEU . . . -68.19 -50.29 55.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.49 -30.07 12.24 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.572 1.17 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -79.21 -30.54 43.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 0.72 . . . . 0.0 109.354 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.585 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 87.7 t80 -75.71 -54.74 6.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -38.47 -39.96 0.51 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.519 1.137 . . . . 0.0 110.337 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.25 -42.19 96.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.562 ' N ' ' O ' ' A' ' 17' ' ' PHE . 27.3 mt -64.03 -48.4 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.9 p -53.07 -44.38 67.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.12 -55.99 20.78 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.471 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 5.2 t0 -54.33 -40.05 67.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.488 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 5.3 mt -59.08 -41.93 89.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.329 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.558 ' HA ' ' NZ ' ' A' ' 65' ' ' LYS . 5.7 ttpp -73.38 -38.25 65.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.2 m -58.59 -44.82 89.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.389 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.489 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 64.0 mm-40 -68.76 -50.3 51.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.9 mt -53.06 -46.44 54.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -61.29 -41.25 96.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.449 ' O ' ' HB ' ' A' ' 34' ' ' THR . 42.6 mt-30 -57.84 -44.42 86.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.47 HG12 ' CD1' ' B' ' 618' ' ' ILE . 22.7 t -67.51 -55.03 18.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.346 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.68 -43.48 17.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.266 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.8 -53.87 9.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.054 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.478 HG22 ' CA ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.3 -47.41 69.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.483 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.54 -31.58 36.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.33 -43.31 19.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.424 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.4 m -71.83 -31.13 66.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.75 . . . . 0.0 109.969 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.557 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -69.02 -62.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.483 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.47 -32.01 16.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.6 2.01 88.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 110.953 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.581 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -141.48 100.38 3.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.587 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 60.6 m95 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 107.979 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.587 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.576 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -64.12 -67.92 1.86 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.548 1.155 . . . . 0.0 111.002 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 p -58.27 -30.22 66.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 0.783 . . . . 0.0 110.422 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.487 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -66.99 -50.23 62.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.511 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -71.42 -53.05 15.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.465 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.2 tm0? -43.92 -55.64 4.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.525 ' O ' HG11 ' A' ' 55' ' ' VAL . . . -57.86 -47.12 83.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.532 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.41 -33.11 70.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 8.3 t -78.79 -42.85 25.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.525 HG11 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.81 -47.22 93.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.45 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 6.2 mtm-85 -63.97 -44.58 92.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 0.0 110.275 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.532 ' HB3' ' O ' ' A' ' 53' ' ' ALA . 0.7 OUTLIER -66.49 -40.93 89.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.568 1.168 . . . . 0.0 110.967 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.485 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -59.46 -56.87 16.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.0 mm-40 -57.21 -28.77 63.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.471 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.51 -29.99 46.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.472 ' N ' HD22 ' B' ' 665' ' ' LEU . . . -57.26 -56.57 20.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 109.249 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.744 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -48.9 -49.75 38.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.947 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.5 mmmt -52.26 -36.64 53.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.469 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.2 mm100 -73.65 -44.63 56.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.558 ' NZ ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -54.84 -40.41 69.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.459 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -66.42 -54.25 26.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.288 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.409 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 31.8 mm-40 -60.61 -25.47 66.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.33 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.469 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.39 -60.2 2.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -62.11 -53.82 50.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.53 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -44.59 -47.67 10.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.306 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.585 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 87.1 mt -70.8 -48.03 59.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.424 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.49 -26.32 63.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.01 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.48 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.63 -28.85 17.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -56.71 -22.71 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.545 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 8.7 mm -73.99 -55.26 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtm180 -50.83 -25.35 4.37 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -77.13 -28.52 54.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 110.302 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.423 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -63.58 -23.11 67.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.01 18.39 6.38 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.422 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.1 t . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.76 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.424 HG13 ' O ' ' A' ' 37' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 -69.0 -56.86 6.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.319 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.49 -15.63 59.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.478 ' CA ' HG22 ' A' ' 34' ' ' THR . . . -53.21 -51.34 62.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.532 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -54.77 -51.21 66.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.285 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.5 -33.82 55.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -69.89 -36.94 75.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.51 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 45.9 mm -62.16 -44.71 99.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.19 -63.23 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.25 -32.83 51.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 9.5 m120 -76.79 -33.7 58.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.51 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 26.4 t -64.32 -55.83 19.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 71.7 p -58.46 -36.71 74.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.392 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.6 m -53.6 -50.77 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.99 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.484 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -68.63 -30.98 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.3 t-160 -57.78 -51.77 68.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.571 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -78.84 -45.64 20.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.984 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.488 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 4.7 mt -43.44 -55.51 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.481 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.4 OUTLIER -51.01 -44.19 60.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -66.75 -28.75 68.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.434 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.5 mt-10 -74.53 -43.56 55.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.309 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -72.19 -36.71 59.99 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.644 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -55.56 -34.09 64.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.488 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 53.4 mt-30 -66.51 -25.4 66.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.329 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.485 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -85.2 -37.15 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.982 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.0 OUTLIER -43.65 -50.82 7.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 637' ' ' THR . . . . . 0.436 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.0 OUTLIER -64.91 -29.01 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 110.393 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.488 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.3 mttp -76.86 -37.11 56.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.579 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.5 mm? -86.72 -12.91 46.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.583 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -44.48 -41.74 6.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . . . . . . . . . . . -62.3 -31.31 71.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.579 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -52.97 -39.13 62.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.581 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 22.0 m-90 -77.01 -24.0 52.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 107.989 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 154.95 -50.1 0.48 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . -171.68 167.59 40.65 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.8 p -88.62 77.61 7.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.044 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 160.41 -25.74 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 111.014 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.38 142.52 56.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.7 -33.38 15.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.49 -75.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.583 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 3.4 t80 -50.2 -33.01 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -58.0 -54.34 47.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.351 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.431 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.82 37.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.147 . . . . 0.0 111.014 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.581 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 41.1 t -80.45 -40.56 19.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.441 0.73 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.543 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -56.56 -49.92 73.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' B' ' 660' ' ' ALA . 4.8 pt20 -65.52 -42.73 91.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.4 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 24.2 mtmt -62.54 -28.3 69.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.644 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 25.4 t-105 -73.86 -55.23 6.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 108.029 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.495 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.43 -26.88 68.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.463 ' O ' HG21 ' B' ' 663' ' ' THR . . . -54.06 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 55.0 p -50.76 -24.69 3.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.417 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.486 ' HB3' ' HA ' ' B' ' 659' ' ' ASP . . . -55.71 -82.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.495 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.98 -26.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 110.371 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.517 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 43.5 tp10 -65.15 -49.4 70.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.509 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.66 -22.79 46.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -73.42 -50.63 20.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.517 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.6 p30 -64.86 -38.78 92.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.507 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -63.04 -38.62 91.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.484 ' CD1' HD11 ' B' ' 625' ' ' ILE . 1.5 mt -66.61 -44.79 81.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -62.13 -53.42 55.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -60.78 -31.32 70.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.49 HD13 ' CG2' ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.05 -46.42 51.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.429 ' O ' ' OG ' ' B' ' 677' ' ' SER . . . -72.36 -18.41 61.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -72.85 -30.94 64.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.524 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 65.7 m -106.29 -10.16 16.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 0.0 110.416 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.532 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 7.1 mt -95.59 -53.44 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.429 ' OG ' ' O ' ' B' ' 673' ' ' ALA . 91.7 p -44.61 -29.55 0.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.005 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.524 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -66.16 -28.59 68.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.528 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.88 -43.07 76.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -77.49 -50.73 12.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.575 ' O ' ' N ' ' A' ' 14' ' ' ALA . 17.4 mt -53.58 -48.88 68.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.241 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -68.03 -27.7 66.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -72.17 -37.04 69.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.402 ' HG2' ' O ' ' A' ' 9' ' ' THR . 51.1 mm-40 -93.9 -47.0 6.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.575 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.84 -48.88 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.15 -31.46 8.52 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.517 1.136 . . . . 0.0 111.03 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -85.17 -30.16 24.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.554 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 87.3 t80 -73.6 -54.81 7.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -39.34 -36.01 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 110.355 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.63 -43.64 68.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.525 ' N ' ' O ' ' A' ' 17' ' ' PHE . 58.9 mt -56.84 -55.95 17.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.454 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 2.4 t -55.89 -44.84 78.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.02 -50.74 61.92 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -66.9 -33.63 76.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.528 HD22 ' CD1' ' A' ' 68' ' ' LEU . 18.0 tp -62.16 -40.03 94.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.474 ' CD ' HD11 ' A' ' 68' ' ' LEU . 2.0 mtmm -71.04 -42.37 69.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.434 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -55.71 -47.64 76.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.458 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 70.9 mm-40 -66.45 -45.01 81.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.475 ' CG2' ' HB3' ' A' ' 61' ' ' ALA . 51.7 mt -56.24 -56.41 13.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -54.93 -39.59 69.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.522 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.1 -46.91 72.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.554 HG11 ' CE2' ' A' ' 57' ' ' PHE . 13.4 t -64.81 -46.86 90.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -53.2 -40.26 64.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -53.84 6.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.018 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.493 HG22 ' CA ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -55.03 -48.17 73.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 110.365 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.519 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -59.13 -15.91 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.548 ' C ' ' NE2' ' A' ' 39' ' ' GLN . . . -66.25 -14.61 62.03 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.525 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -102.67 -11.3 18.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 0.763 . . . . 0.0 110.017 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.56 ' HG ' ' CG2' ' B' ' 676' ' ' ILE . 0.8 OUTLIER -83.15 -75.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.324 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.66 ' NE2' ' H ' ' A' ' 40' ' ' GLY . 0.0 OUTLIER -48.06 -15.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.66 ' H ' ' NE2' ' A' ' 39' ' ' GLN . . . -86.19 2.78 87.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.461 1.101 . . . . 0.0 111.057 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.596 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 22.6 tt0 -158.77 114.91 2.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 0.784 . . . . 0.0 110.33 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.622 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 85.3 m95 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 107.988 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.491 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.622 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -73.02 -69.25 1.42 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.972 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.537 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -54.68 -28.95 51.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 0.771 . . . . 0.0 110.43 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.419 ' CB ' ' CG2' ' B' ' 675' ' ' THR . . . -70.34 -46.46 64.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.497 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -77.43 -56.92 4.13 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.492 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -46.93 -40.11 13.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -74.79 -35.76 62.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.477 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -69.66 -32.12 70.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.497 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 3.6 t -71.65 -39.42 69.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.424 HG22 ' NE2' ' A' ' 51' ' ' GLN . 28.3 t -65.65 -55.69 18.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -54.38 -50.2 68.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.554 ' CE2' HG11 ' A' ' 31' ' ' VAL . 3.0 t80 -59.89 -50.89 71.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 6.6 mm-40 -50.95 -57.68 7.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -53.22 -34.43 57.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.47 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -74.52 -32.44 62.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.475 ' HB3' ' CG2' ' A' ' 28' ' ' ILE . . . -57.76 -46.83 83.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.411 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 17.7 m-80 -61.46 -53.63 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.4 mmmt -50.86 -42.29 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.401 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.0 OUTLIER -71.08 -34.58 71.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.453 ' NZ ' HG23 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -64.08 -31.79 73.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 11.6 tp60 -74.83 -53.54 8.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.27 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.595 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -63.92 -27.78 69.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.275 -179.953 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.528 ' CD1' HD22 ' A' ' 24' ' ' LEU . 10.9 mt -66.28 -44.07 84.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.2 t0 -79.78 -45.52 18.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.538 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 4.7 pt-20 -46.73 -40.02 12.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.554 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 3.9 mt -80.85 -53.26 12.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.265 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.9 p -54.37 -23.03 13.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.9 m -92.8 -30.89 15.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.387 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.531 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.5 m-80 -50.13 -56.03 12.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.452 ' CG2' HG13 ' A' ' 80' ' ' VAL . 2.2 mp -58.85 -47.44 89.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.97 -41.96 59.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -79.95 -17.78 52.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.21 -22.96 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 116.28 18.9 5.67 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.452 HG13 ' CG2' ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.553 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -57.96 -39.09 77.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.62 -16.86 35.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.493 ' CA ' HG22 ' A' ' 34' ' ' THR . . . -58.05 -51.74 68.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.435 1.084 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.447 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -54.74 -50.83 67.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -32.06 43.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.401 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -72.2 -41.61 66.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.511 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 49.6 mm -58.54 -42.97 86.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -58.23 -56.35 23.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.32 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -60.27 -37.18 92.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.444 1.09 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.488 ' CB ' HG21 ' A' ' 31' ' ' VAL . 21.5 m120 -72.57 -33.59 66.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 17.4 t -61.06 -54.88 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.5 p -61.12 -38.18 85.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.458 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -51.41 -47.05 63.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.024 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.476 HD11 ' CD1' ' B' ' 669' ' ' LEU . 1.0 OUTLIER -73.6 -33.28 38.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 9.6 t-160 -58.79 -46.03 88.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 t -80.93 -48.73 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.503 ' CB ' HD11 ' A' ' 24' ' ' LEU . 1.2 mt -42.89 -54.59 4.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.505 ' CD2' HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -52.6 -43.49 65.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -68.2 -28.52 67.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.412 ' C ' HD12 ' A' ' 20' ' ' ILE . 11.9 mm-40 -73.89 -44.16 56.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.434 ' N ' HG23 ' A' ' 20' ' ' ILE . . . -73.55 -36.18 54.59 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.631 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -57.05 -32.32 66.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 0.736 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.0 mm-40 -70.99 -22.59 62.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.519 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -92.98 -31.05 15.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 110.036 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -45.6 -51.92 11.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.438 1.086 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -22.99 65.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.439 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' B' ' 635' ' ' SER . 22.5 mtmt -82.96 -28.94 29.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.519 ' N ' ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.52 -12.04 28.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.556 ' HB2' ' CG ' ' B' ' 651' ' ' TYR . . . -45.32 -46.14 12.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.457 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -52.79 -31.05 36.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.502 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.34 -21.57 60.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.542 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 19.3 m-90 -93.23 -2.88 54.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 107.966 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 112.24 6.54 23.89 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.457 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.24 179.32 18.37 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 21.8 p -107.39 -12.24 15.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.93 25.16 26.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -111.75 137.89 49.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 0.794 . . . . 0.0 110.032 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -52.2 -29.14 21.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.15 -69.7 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.556 ' CG ' ' HB2' ' B' ' 640' ' ' ALA . 7.0 t80 -52.08 -33.83 41.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -57.02 -53.62 55.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 110.348 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.429 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -56.74 -23.7 45.49 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.542 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 40.7 t -80.95 -42.64 20.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.539 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.34 -52.12 60.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.456 ' O ' ' N ' ' B' ' 660' ' ' ALA . 4.3 pt20 -62.28 -39.4 92.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.408 ' CD ' ' O ' ' B' ' 653' ' ' GLY . 49.0 mttt -64.53 -28.04 69.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.631 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 41.1 t-105 -76.04 -54.53 6.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 108.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.47 ' O ' ' CG2' ' B' ' 663' ' ' THR . 9.7 t70 -65.13 -28.37 69.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.468 ' O ' HG21 ' B' ' 663' ' ' THR . . . -54.55 -90.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.436 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 77.0 p -49.89 -25.52 3.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.359 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.546 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.71 -83.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.47 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.01 -27.61 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.368 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.486 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 39.6 tp10 -64.03 -49.36 72.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 110.245 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.515 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.65 -25.97 45.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -70.6 -53.02 17.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.508 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -62.6 -41.64 99.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.277 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.508 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -60.25 -38.87 84.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.476 ' CD1' HD11 ' B' ' 625' ' ' ILE . 1.7 mt -65.46 -46.02 81.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.286 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' B' ' 674' ' ' ARG . 38.5 mt-30 -63.32 -51.92 64.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 110.3 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.6 t30 -60.96 -31.46 71.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.47 ' CD1' ' HA ' ' A' ' 54' ' ' VAL . 0.4 OUTLIER -74.25 -49.3 23.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.464 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -69.76 -19.11 63.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.364 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.42 ' N ' ' O ' ' B' ' 670' ' ' GLN . 0.2 OUTLIER -70.61 -32.98 70.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.531 ' O ' ' CH2' ' A' ' 42' ' ' TRP . 58.4 m -106.27 -9.05 17.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.4 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.56 ' CG2' ' HG ' ' A' ' 38' ' ' LEU . 4.0 mt -96.41 -54.8 6.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 35.6 t -45.22 -30.88 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.127 . . . . 0.0 109.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.99 -25.14 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' CB ' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.417 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -53.46 -46.58 69.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -46.85 32.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 110.431 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.536 ' O ' ' N ' ' A' ' 14' ' ' ALA . 13.5 mt -55.49 -56.57 18.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -57.1 -27.99 62.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.0 OUTLIER -62.3 -42.72 99.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.442 ' HG3' ' HB3' ' B' ' 638' ' ' LYS . 15.9 mm-40 -98.54 -31.97 11.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 110.334 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.74 -51.64 67.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.35 -26.36 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -85.55 -27.19 25.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 0.735 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.578 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 75.8 t80 -74.73 -55.2 6.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -35.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.353 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -44.36 79.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.529 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.9 mt -61.96 -47.16 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 11.6 p -56.11 -53.19 59.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.62 -57.65 18.67 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 33.8 t0 -52.49 -38.96 60.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.773 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.478 HD12 ' CD2' ' B' ' 629' ' ' LEU . 4.4 mt -56.88 -45.3 82.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.433 ' HG3' ' HD2' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -67.56 -43.1 81.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.456 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.1 m -51.45 -49.1 62.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 55.1 mm-40 -65.73 -39.0 90.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.412 ' CG2' ' NZ ' ' A' ' 65' ' ' LYS . 12.7 mt -58.87 -57.74 9.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -54.35 -41.08 68.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.35 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.498 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.88 -44.12 73.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.505 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 27.2 t -70.56 -53.67 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -46.47 -42.61 15.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.287 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.19 -55.22 6.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.439 HG22 ' CA ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.2 -47.76 68.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.432 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.04 -32.16 33.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.09 -48.12 14.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -65.55 -31.77 73.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 0.736 . . . . 0.0 109.994 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.531 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -68.86 -66.55 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.509 ' N ' ' CD ' ' A' ' 39' ' ' GLN . 7.4 mm-40 -56.07 -28.66 58.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -79.84 3.08 71.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.533 1.146 . . . . 0.0 110.95 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.589 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -155.76 117.44 4.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 0.0 110.344 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.612 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 72.6 m95 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 107.972 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.537 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.612 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.08 1.67 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.567 1.167 . . . . 0.0 111.033 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 20.6 p -54.81 -29.14 53.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 110.387 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.49 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -69.5 -52.71 23.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.511 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -71.61 -56.92 4.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -45.54 -43.58 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -67.2 -51.83 48.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -53.09 -28.13 23.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 9.4 t -75.79 -55.82 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.7 t -47.63 -51.6 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.29 -51.08 71.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.471 ' CZ ' HG13 ' A' ' 31' ' ' VAL . 1.0 OUTLIER -58.81 -43.11 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.449 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 0.5 OUTLIER -57.25 -57.07 14.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.474 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 25.1 mm-40 -58.52 -26.96 64.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.335 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.496 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.74 -28.94 44.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.305 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.475 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -58.19 -54.81 42.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.782 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.77 -46.31 64.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.9 mtpp -56.75 -38.15 72.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.426 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -73.87 -34.14 64.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.472 ' HD3' ' N ' ' A' ' 65' ' ' LYS . 0.1 OUTLIER -69.07 -40.33 78.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.401 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 9.0 tp60 -66.19 -52.19 50.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.594 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -65.4 -26.07 67.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.563 HD22 ' CZ3' ' B' ' 658' ' ' TRP . 15.3 mt -72.9 -45.69 56.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.535 ' O ' ' N ' ' A' ' 73' ' ' THR . 3.2 t0 -72.97 -47.97 40.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.473 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 6.0 pt-20 -48.79 -43.45 38.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.578 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 15.8 mt -75.47 -52.31 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 p -59.17 -18.96 40.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 69' ' ' ASP . 15.5 m -92.3 -32.3 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -49.57 -55.05 14.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.433 HG12 ' HB3' ' B' ' 639' ' ' LEU . 1.8 mp -57.78 -45.56 87.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.07 -42.5 60.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.13 -17.71 56.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.88 -21.85 66.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.79 17.83 6.74 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.472 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.4 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.483 0.755 . . . . 0.0 109.294 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.576 ' CD1' ' CD ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -68.2 -55.68 11.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.15 -16.22 55.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.439 ' CA ' HG22 ' A' ' 34' ' ' THR . . . -47.03 -51.78 16.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.483 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.09 -51.93 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.08 -30.52 48.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.026 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -72.25 -39.29 68.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.474 ' O ' ' N ' ' B' ' 622' ' ' VAL . 39.8 mm -61.15 -46.96 95.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -54.85 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.18 -34.98 59.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.505 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 7.7 m120 -75.25 -31.57 60.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 0.774 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.482 HG21 ' CD2' ' B' ' 669' ' ' LEU . 25.4 t -67.25 -55.56 16.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.2 p -58.07 -37.69 74.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.372 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.495 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.1 m -52.49 -50.18 63.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.17 . . . . 0.0 110.016 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.499 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.37 -29.95 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.9 t-160 -59.02 -48.9 79.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.599 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -80.74 -44.96 17.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.48 ' HB2' ' O ' ' B' ' 624' ' ' SER . 2.7 mt -44.21 -54.79 5.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.52 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -51.84 -45.05 63.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -65.36 -27.14 68.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.432 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.3 mt-10 -75.83 -48.83 19.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.322 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.435 ' HA3' ' CD1' ' A' ' 20' ' ' ILE . . . -69.09 -35.04 77.26 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.448 1.092 . . . . 0.0 110.989 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.663 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.2 tptt -53.34 -34.5 57.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 0.749 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.558 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 2.8 mm-40 -66.41 -30.75 71.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.497 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.2 OUTLIER -76.88 -33.55 57.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.049 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -46.38 -53.59 10.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 637' ' ' THR . . . . . 0.503 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.0 OUTLIER -64.94 -25.22 67.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.558 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 10.6 mttt -79.51 -34.42 41.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.497 ' N ' ' O ' ' B' ' 635' ' ' SER . 1.3 mm? -89.64 -12.54 39.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.595 ' HB3' ' CD1' ' B' ' 651' ' ' TYR . . . -45.51 -46.44 13.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.459 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -53.19 -31.23 41.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.58 -29.22 67.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.6 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 21.8 m-90 -86.48 -10.46 54.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 108.076 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 122.55 1.97 9.84 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.534 1.146 . . . . 0.0 110.968 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.459 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 149.09 -179.26 26.05 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.451 ' HB3' ' CB ' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -113.85 66.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 176.27 -33.84 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -49.41 145.61 4.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.427 0.722 . . . . 0.0 110.039 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -49.45 -33.44 14.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.28 -71.58 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.595 ' CD1' ' HB3' ' B' ' 640' ' ' ALA . 5.1 t80 -52.17 -31.19 30.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -59.63 -53.62 55.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 110.282 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.455 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -58.3 -22.65 51.28 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.031 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.6 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 55.4 t -81.45 -44.64 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.546 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.17 -50.9 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.455 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.1 pt20 -64.7 -36.38 84.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.137 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -65.67 -29.09 69.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.663 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 30.9 t-105 -74.36 -54.9 6.71 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.516 ' O ' ' CG2' ' B' ' 663' ' ' THR . 6.0 m-20 -63.84 -31.69 72.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.436 ' O ' HG21 ' B' ' 663' ' ' THR . . . -51.0 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 72.9 p -49.58 -27.25 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.368 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.52 ' CB ' HD13 ' B' ' 629' ' ' LEU . . . -56.91 -84.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.516 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.5 OUTLIER -44.97 -26.13 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.407 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.496 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 50.1 tp10 -65.04 -48.67 73.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.28 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.533 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.6 tm? -80.12 -24.82 40.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -72.07 -50.1 31.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.928 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.475 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -65.0 -41.03 95.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.475 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.8 -36.81 82.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.533 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.6 OUTLIER -68.22 -47.06 68.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' B' ' 674' ' ' ARG . 5.7 mt-30 -60.73 -54.32 46.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -57.15 -34.81 68.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.339 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.451 ' HG ' ' CD1' ' B' ' 676' ' ' ILE . 0.2 OUTLIER -71.35 -43.32 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . . . . . . . . . . . -74.36 -17.55 60.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' B' ' 670' ' ' GLN . 3.3 mtt180 -73.74 -29.85 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.354 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.499 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 98.4 m -107.44 -7.89 16.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.438 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.483 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 6.7 mt -96.31 -54.89 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 33.0 t -45.92 -29.44 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 110.041 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.97 -18.56 64.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.68 -47.11 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.415 HG21 ' N ' ' A' ' 10' ' ' LEU . 15.3 t -66.47 -31.9 72.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.514 ' CB ' HG23 ' A' ' 80' ' ' VAL . 25.6 mt -71.79 -54.17 11.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.32 -28.37 64.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.01 -41.3 97.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.408 ' OE1' ' O ' ' A' ' 9' ' ' THR . 2.0 mp0 -95.59 -36.53 11.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -54.94 -55.16 33.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.73 -33.52 19.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -78.82 -36.04 43.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.574 ' O ' ' N ' ' A' ' 20' ' ' ILE . 92.4 t80 -62.72 -55.58 25.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.997 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -39.9 -38.81 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.1 ttm105 -66.48 -38.59 87.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.574 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.4 mt -67.45 -46.75 82.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.418 ' OG ' ' HB3' ' A' ' 68' ' ' LEU . 18.2 t -60.25 -48.35 82.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.79 -55.89 27.28 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.488 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 1.3 m-20 -55.48 -55.52 30.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.289 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.496 HD23 ' CD2' ' B' ' 629' ' ' LEU . 8.7 tp -48.13 -37.62 15.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.457 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -73.87 -34.79 64.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.422 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 0.9 OUTLIER -60.57 -46.56 89.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.574 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.8 mp0 -67.98 -46.89 70.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.29 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.449 HG23 ' NZ ' ' A' ' 65' ' ' LYS . 32.5 mt -53.08 -48.18 53.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.13 -42.4 93.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -54.87 -50.67 68.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.594 HG13 ' CZ ' ' A' ' 57' ' ' PHE . 21.2 t -60.99 -55.9 21.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.411 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 2.2 mt-10 -46.29 -42.89 15.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.86 -54.32 8.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -53.85 -40.62 66.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.4 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.531 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.46 -34.76 50.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.73 -50.31 8.56 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 17.5 m -65.62 -25.55 67.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 0.75 . . . . 0.0 110.011 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.603 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.5 OUTLIER -77.12 -67.28 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.531 ' HG2' ' O ' ' A' ' 35' ' ' ALA . 5.3 mm-40 -56.79 -18.2 11.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -85.77 2.18 87.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.57 ' NE2' ' CD1' ' B' ' 611' ' ' ILE . 24.6 tt0 -155.86 113.85 3.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 0.769 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.587 ' CZ3' ' HB1' ' A' ' 46' ' ' ALA . 66.2 m95 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.587 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.92 -67.38 1.82 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.52 1.138 . . . . 0.0 111.003 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.404 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 12.5 p -50.81 -27.33 7.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 110.401 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.464 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -78.8 -46.78 18.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.511 ' N ' HG23 ' B' ' 675' ' ' THR . . . -77.43 -63.59 1.34 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.541 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -39.85 -35.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.452 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -77.08 -47.42 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.478 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -54.79 -56.42 19.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.51 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.85 -39.88 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.0 t -56.77 -56.16 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -61.24 -51.34 69.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.594 ' CZ ' HG13 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -55.89 -38.28 69.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 -179.948 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.469 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.7 mm-40 -60.31 -57.65 11.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 14.1 mm-40 -52.39 -30.18 27.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.472 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.38 -26.5 30.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.529 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.32 -59.15 5.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.624 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -55.03 -49.86 70.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.457 ' CG ' HG23 ' B' ' 661' ' ' THR . 1.5 tppt? -50.76 -37.12 40.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.33 -45.1 49.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.308 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.529 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.0 -42.73 80.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.4 ' NE2' ' OE2' ' A' ' 70' ' ' GLU . 24.3 tm0? -63.47 -51.13 66.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.449 ' OE1' ' OE1' ' A' ' 70' ' ' GLU . 0.8 OUTLIER -62.19 -26.58 68.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.431 HD22 ' CZ3' ' B' ' 658' ' ' TRP . 16.1 mt -71.56 -54.35 10.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.7 t70 -64.68 -52.09 59.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.528 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.8 pt-20 -48.06 -48.1 33.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 110.277 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.528 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 90.1 mt -71.19 -38.24 69.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.55 -28.71 69.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.986 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.0 OUTLIER -90.71 -25.17 20.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.7 m-80 -58.74 -23.9 60.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.403 ' O ' ' N ' ' A' ' 78' ' ' ALA . 8.7 mm -72.53 -52.93 20.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -51.68 -24.77 6.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -78.38 -28.51 47.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.256 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.474 ' CB ' ' O ' ' B' ' 642' ' ' ALA . . . -63.9 -22.16 66.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.24 18.61 7.58 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.497 1.123 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.514 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.0 t . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 0.753 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.603 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 43.6 tt0 -60.77 -44.97 96.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 0.0 110.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.33 -19.86 29.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.449 ' HB1' ' O ' ' B' ' 611' ' ' ILE . . . -48.36 -51.67 25.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.496 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -58.53 -49.31 77.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.28 -30.8 52.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -72.35 -40.76 67.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.494 ' CD1' ' HA ' ' A' ' 31' ' ' VAL . 44.8 mm -59.18 -46.64 91.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -52.95 -67.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.39 -32.1 29.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.467 ' CB ' HG21 ' A' ' 31' ' ' VAL . 6.6 m120 -76.23 -30.75 58.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.504 HG22 ' CB ' ' B' ' 673' ' ' ALA . 41.2 t -67.56 -55.42 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -59.17 -38.91 80.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.541 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 27.7 m -50.62 -50.48 54.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.989 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.454 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -69.44 -28.77 39.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.327 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.8 t-160 -58.18 -48.58 79.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 109.595 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 627' ' ' SER . . . . . 0.545 ' O ' ' N ' ' B' ' 630' ' ' ASP . 0.6 OUTLIER -81.83 -49.45 10.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.995 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.574 ' CD1' ' OE1' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -40.66 -43.87 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.306 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.498 ' CD1' ' HB1' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -63.61 -41.63 98.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . 0.545 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.3 OUTLIER -69.32 -47.28 64.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.489 ' CG ' HD12 ' A' ' 20' ' ' ILE . 0.0 OUTLIER -62.43 -35.13 78.29 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.474 ' HA3' ' CD1' ' A' ' 20' ' ' ILE . . . -77.0 -38.83 29.35 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.657 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.7 OUTLIER -54.58 -32.65 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 0.742 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -67.54 -26.01 66.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.464 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -86.56 -21.37 26.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -63.4 -52.09 63.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.21 -31.36 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.407 ' CE ' ' HG2' ' A' ' 13' ' ' GLU . 8.8 mtmm -77.83 -25.19 48.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.509 ' O ' ' N ' ' B' ' 642' ' ' ALA . 7.7 mt -100.57 -8.87 22.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.175 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.597 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.42 -37.15 10.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.268 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.452 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -61.34 -30.61 70.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.509 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -56.55 -24.87 49.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.571 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 19.9 m-90 -90.38 -18.98 24.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.467 1.105 . . . . 0.0 108.033 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.61 -25.84 2.12 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.462 1.101 . . . . 0.0 110.98 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.452 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 170.69 -173.81 44.52 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 15.7 p -112.94 75.07 0.89 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.999 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 164.18 -27.84 0.21 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.92 144.35 45.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 0.764 . . . . 0.0 109.995 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 7.9 pt-20 -49.56 -36.29 23.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.05 -73.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.258 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.597 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.1 t80 -52.23 -33.14 39.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.38 -53.9 53.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.7 -25.25 43.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.571 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 36.9 t -79.7 -43.56 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.353 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.568 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.76 -49.82 67.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.254 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.466 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -63.81 -37.45 87.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.437 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 21.4 mtpt -67.28 -30.24 70.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.657 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 50.6 t-105 -74.03 -55.56 5.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.474 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.92 -29.56 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.466 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -55.1 -88.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.457 HG23 ' CG ' ' A' ' 63' ' ' LYS . 70.5 p -50.38 -25.61 4.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.363 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.55 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.36 -85.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.483 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.0 OUTLIER -45.07 -29.98 0.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.472 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.2 tp10 -61.12 -49.18 78.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.322 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.7 tm? -78.41 -32.46 48.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -63.79 -52.18 61.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.483 ' ND2' ' O ' ' B' ' 663' ' ' THR . 85.6 m-20 -60.71 -50.73 72.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.553 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -51.42 -46.8 63.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.6 OUTLIER -57.68 -45.12 86.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.544 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -56.65 -54.17 49.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . 0.438 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.0 t30 -69.1 -24.5 64.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.491 ' CD2' HD13 ' B' ' 676' ' ' ILE . 2.0 tm? -75.95 -42.36 48.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.504 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -83.87 -21.2 32.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.544 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -66.87 -29.27 69.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.511 HG23 ' N ' ' A' ' 50' ' ' ALA . 33.1 m -104.88 -9.58 17.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.551 ' O ' ' N ' ' B' ' 679' ' ' ALA . 9.3 mt -99.46 -53.05 8.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 31.1 t -43.49 -28.84 0.4 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.955 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 18.1 pt-20 -69.56 -35.96 75.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 110.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.551 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.31 -48.36 78.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -68.8 -34.3 75.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.513 HD12 ' CB ' ' B' ' 642' ' ' ALA . 21.8 mt -69.2 -55.52 10.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -56.74 -27.91 60.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.36 -42.34 98.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 37.6 mm-40 -98.22 -38.73 9.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 110.332 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -53.88 -54.81 33.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.28 -29.15 6.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.466 1.104 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -85.66 -36.01 20.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 0.735 . . . . 0.0 109.336 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.578 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 85.7 t80 -59.59 -55.76 30.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -38.55 -36.51 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.7 ttt180 -66.6 -46.12 76.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.148 . . . . 0.0 110.273 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.521 ' N ' ' O ' ' A' ' 17' ' ' PHE . 16.0 mt -60.32 -46.02 95.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.487 ' CB ' HD21 ' A' ' 68' ' ' LEU . 15.9 p -57.32 -54.72 43.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.027 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.79 -59.69 9.88 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.463 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 0.2 OUTLIER -52.03 -50.56 61.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 0.786 . . . . 0.0 109.303 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.504 HD11 ' CB ' ' B' ' 628' ' ' LEU . 11.1 tp -53.26 -36.13 60.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HB2' ' NZ ' ' A' ' 65' ' ' LYS . 3.5 ttpp -76.37 -41.9 46.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -56.41 -44.17 80.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.429 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -70.63 -44.57 66.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.44 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 32.6 mt -58.17 -39.62 73.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.05 -41.07 74.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.41 ' O ' ' HB ' ' A' ' 34' ' ' THR . 63.5 mt-30 -56.41 -45.48 80.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.325 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.473 ' CG1' HD23 ' B' ' 672' ' ' LEU . 38.3 t -64.77 -53.56 40.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.177 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -45.99 -44.94 15.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.61 -53.0 10.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.487 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -52.67 -45.32 66.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.355 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.462 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.85 -33.69 50.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.84 -47.75 18.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.537 1.148 . . . . 0.0 111.043 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.419 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.1 m -65.76 -33.3 75.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.523 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -67.89 -64.39 0.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 109.354 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.462 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.35 -25.59 10.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.293 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.16 1.48 86.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.594 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.1 OUTLIER -145.58 105.1 3.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 0.758 . . . . 0.0 110.319 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.609 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 62.4 m95 . . . . . 0 C--N 1.325 -0.497 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.609 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -70.6 -68.41 1.64 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.509 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 51.0 p -57.78 -29.22 64.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 110.416 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.494 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -67.1 -49.25 65.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.501 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -78.06 -61.8 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.489 ' O ' ' CG2' ' A' ' 55' ' ' VAL . 0.5 OUTLIER -39.78 -35.85 0.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.509 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -77.72 -46.84 20.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -53.75 -58.73 6.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.604 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.1 OUTLIER -53.18 -55.72 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.489 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 7.7 t -42.51 -56.12 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -59.0 -51.08 71.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.509 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.49 -36.17 66.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 111.004 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.507 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 12.8 mt-30 -60.33 -58.23 9.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.515 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.6 mm-40 -55.05 -27.71 46.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.487 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.66 -27.43 34.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 109.287 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.492 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -59.03 -60.34 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.656 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.88 -46.54 64.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.449 ' CG ' HG23 ' B' ' 661' ' ' THR . 1.7 tppt? -55.43 -34.9 64.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.563 1.165 . . . . 0.0 109.295 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -39.53 63.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.492 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 1.0 OUTLIER -62.44 -36.16 81.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.409 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.0 OUTLIER -66.52 -52.62 43.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.427 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 1.0 OUTLIER -64.46 -26.71 68.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 -179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.487 HD21 ' CB ' ' A' ' 21' ' ' SER . 5.9 mt -74.35 -54.07 8.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -62.98 -51.71 65.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.524 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.2 pt-20 -50.45 -47.57 56.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.538 1.149 . . . . 0.0 110.373 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.578 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 88.5 mt -68.23 -49.83 63.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.7 p -60.73 -21.78 63.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.03 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 13.0 m -92.19 -32.36 15.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -49.5 -54.54 17.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.417 ' HA ' ' HB2' ' B' ' 642' ' ' ALA . 1.6 mp -62.16 -48.01 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.46 -37.87 40.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -81.14 -17.43 49.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.22 -25.26 67.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.91 18.43 6.41 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.49 1.119 . . . . 0.0 110.977 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.49 HG23 ' CB ' ' A' ' 10' ' ' LEU . 3.1 t . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.773 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.419 HG13 ' O ' ' A' ' 37' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 2.5 tp10 -77.5 -57.29 3.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.73 -16.62 59.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.345 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.426 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -50.94 -51.38 52.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.468 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -54.09 -51.68 63.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.69 -30.45 43.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.53 -41.22 60.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.487 HD12 ' CG2' ' A' ' 34' ' ' THR . 32.2 mm -58.33 -45.1 89.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -56.11 -66.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.72 -31.17 45.27 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -75.97 -37.31 58.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.472 HG21 ' CD2' ' B' ' 669' ' ' LEU . 24.4 t -59.46 -54.98 26.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.8 p -62.76 -36.98 84.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.413 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.459 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 38.2 m -51.49 -43.12 62.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.475 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.6 OUTLIER -72.41 -35.33 51.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -61.63 -47.85 83.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.605 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.22 -37.58 61.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.504 ' CB ' HD11 ' A' ' 24' ' ' LEU . 1.8 mt -56.1 -52.12 65.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.511 ' CD2' ' HB1' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -60.87 -35.61 77.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.61 -33.37 75.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.45 ' C ' HD12 ' A' ' 20' ' ' ILE . 21.5 mm-40 -77.37 -39.89 45.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.404 ' O ' ' N ' ' B' ' 635' ' ' SER . . . -73.45 -39.11 51.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.647 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.07 -37.0 19.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 109.315 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -69.3 -31.28 69.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.252 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.507 ' O ' ' CG ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -79.27 -18.99 51.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.023 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.99 -52.22 57.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.01 -30.72 67.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.365 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 12.0 mtmt -78.54 -27.05 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.509 ' O ' ' N ' ' B' ' 642' ' ' ALA . 17.4 mt -93.6 -13.8 27.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.588 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -46.22 -42.44 14.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.441 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -54.23 -29.4 46.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.513 ' CB ' HD12 ' A' ' 10' ' ' LEU . . . -63.74 -27.72 69.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.553 ' CD1' HG22 ' B' ' 654' ' ' VAL . 16.3 m-90 -83.86 -38.51 21.07 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.7 65.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 84.76 143.66 6.31 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 2.0 p -77.83 -23.49 48.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.994 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.67 30.73 7.52 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.51 150.73 30.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 0.793 . . . . 0.0 109.987 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.73 -29.84 70.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -54.13 -74.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.588 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 6.0 t80 -49.38 -34.48 16.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -55.57 -53.2 59.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.133 . . . . 0.0 110.284 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.474 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -57.16 -24.78 52.45 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.553 HG22 ' CD1' ' B' ' 643' ' ' TRP . 39.0 t -80.18 -44.25 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 0.769 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.567 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -51.69 -52.04 51.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.474 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.0 OUTLIER -63.85 -36.74 84.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.264 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.6 OUTLIER -65.8 -29.72 70.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.647 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 63.1 t-105 -75.53 -53.51 8.52 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.474 ' CA ' ' HB3' ' B' ' 662' ' ' ALA . 42.1 t0 -62.08 -32.3 72.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.409 ' O ' HG21 ' B' ' 663' ' ' THR . . . -52.33 -88.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.449 HG23 ' CG ' ' A' ' 63' ' ' LYS . 55.3 p -50.6 -25.89 4.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.29 -84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.409 HG21 ' O ' ' B' ' 660' ' ' ALA . 0.2 OUTLIER -46.17 -26.36 0.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.444 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.487 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 7.9 tp10 -65.22 -48.78 72.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.496 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -80.07 -25.11 40.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -71.32 -46.12 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.488 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -68.89 -40.55 79.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.509 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -61.56 -38.73 88.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.485 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 2.7 mt -67.23 -47.7 70.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -61.54 -54.56 41.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -58.59 -31.24 67.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.604 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 0.2 OUTLIER -73.58 -45.22 54.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.43 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -73.55 -21.06 60.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' B' ' 670' ' ' GLN . 1.8 mtt180 -69.5 -31.49 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.494 HG23 ' CB ' ' A' ' 49' ' ' ALA . 39.5 m -105.65 -9.17 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.389 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.482 ' CD1' ' HG ' ' B' ' 672' ' ' LEU . 11.3 mt -98.36 -55.93 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.43 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 72.9 p -44.99 -31.7 1.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.975 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.408 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 20.0 pt-20 -59.33 -24.85 63.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.987 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.92 96.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.1 t -75.32 -41.9 55.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.362 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.508 ' O ' ' CB ' ' A' ' 14' ' ' ALA . 28.3 mt -60.54 -41.44 94.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -72.2 -29.13 63.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tm0? -68.3 -33.18 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.251 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 49.1 mm-40 -98.14 -43.4 7.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.508 ' CB ' ' O ' ' A' ' 10' ' ' LEU . . . -54.42 -45.99 73.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.37 -35.99 56.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.553 1.158 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 9.4 m-20 -74.93 -35.83 62.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 0.754 . . . . 0.0 109.342 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.6 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 88.1 t80 -64.53 -52.66 56.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.018 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -40.26 -34.62 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.5 -40.8 66.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.545 ' N ' ' O ' ' A' ' 17' ' ' PHE . 19.5 mt -64.06 -46.06 94.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.48 -51.42 69.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.42 -57.3 20.59 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.491 1.119 . . . . 0.0 111.004 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.455 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 29.0 m-20 -53.42 -52.74 58.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.497 ' CD1' ' HB3' ' B' ' 628' ' ' LEU . 12.9 tp -49.43 -42.64 43.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.458 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -69.64 -36.4 76.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.417 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.3 m -60.58 -52.79 63.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.41 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.58 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -58.28 -50.8 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.42 HG23 ' NZ ' ' A' ' 65' ' ' LYS . 5.5 mt -52.28 -39.9 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.06 -41.09 97.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.447 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 42.8 mm-40 -57.34 -47.4 81.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.492 ' CG1' HD23 ' B' ' 672' ' ' LEU . 32.6 t -61.91 -55.52 23.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.436 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 0.8 OUTLIER -46.01 -38.03 7.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -54.73 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.493 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.66 -41.1 66.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.397 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.531 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -51.26 -35.28 36.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.56 -52.68 7.38 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.15 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 35.3 m -60.12 -27.79 67.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 0.782 . . . . 0.0 109.975 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.542 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -79.14 -69.94 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.531 ' HG2' ' O ' ' A' ' 35' ' ' ALA . 7.0 mm-40 -51.31 -33.06 27.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -80.77 2.14 80.74 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.454 1.097 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.566 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -147.89 109.09 4.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 110.336 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.636 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 75.1 m95 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 108.017 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.526 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.636 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -64.96 -70.61 1.04 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.514 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -60.36 -41.88 94.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.496 ' CB ' ' CG2' ' B' ' 675' ' ' THR . . . -50.11 -48.78 53.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.513 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -78.11 -63.62 1.35 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.466 ' CD ' ' C ' ' A' ' 51' ' ' GLN . 0.1 OUTLIER -40.49 -36.58 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.107 . . . . 0.0 110.298 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -73.15 -50.05 24.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.446 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -53.45 -58.89 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.513 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -53.63 -38.84 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.401 HG22 ' O ' ' A' ' 51' ' ' GLN . 1.3 t -57.43 -56.09 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mtp85 -62.38 -51.6 66.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.482 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.65 -37.24 67.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -60.75 -59.62 5.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.449 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 24.0 mm-40 -54.13 -28.27 38.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.481 ' HB3' ' NE2' ' A' ' 64' ' ' GLN . . . -81.68 -27.91 33.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.508 ' O ' ' CE ' ' A' ' 65' ' ' LYS . . . -59.82 -35.38 74.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.527 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -77.97 -57.56 3.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.468 ' CG ' HG23 ' B' ' 661' ' ' THR . 0.5 OUTLIER -49.34 -34.51 16.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.256 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.7 ' N ' ' OE1' ' A' ' 64' ' ' GLN . 0.0 OUTLIER -76.48 -42.07 44.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.508 ' CE ' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -61.03 -30.84 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 21.5 tp60 -71.99 -56.21 6.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.465 ' C ' ' CD ' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -65.57 -25.84 67.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.498 HD11 ' CZ3' ' B' ' 658' ' ' TRP . 28.5 tp -72.31 -42.93 64.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -76.8 -49.78 15.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 1.118 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.4 pt-20 -46.07 -47.99 17.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.6 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 26.5 mt -64.99 -37.87 81.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -67.85 -26.05 65.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.995 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 m -91.78 -26.16 18.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.432 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -59.24 -25.15 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.487 HG23 ' CB ' ' A' ' 14' ' ' ALA . 13.8 mm -68.9 -54.09 22.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.926 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -50.79 -27.45 7.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.294 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -77.14 -25.93 52.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.435 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -64.28 -23.48 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.49 18.8 6.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.403 HG22 ' O ' ' A' ' 75' ' ' ILE . 1.9 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.542 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -55.52 -34.49 64.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.333 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.85 -17.75 37.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.456 ' O ' ' CG2' ' A' ' 34' ' ' THR . . . -61.36 -52.97 62.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.489 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.66 -47.8 79.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.8 -29.87 55.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.956 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.59 -41.42 60.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.493 HD12 ' CG2' ' A' ' 34' ' ' THR . 32.2 mm -59.4 -44.58 92.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -55.98 -53.51 56.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.46 -39.72 98.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.485 1.116 . . . . 0.0 111.031 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.465 ' CB ' HG21 ' A' ' 31' ' ' VAL . 11.5 m120 -69.86 -36.1 75.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.474 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 24.9 t -59.39 -54.04 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.8 p -61.31 -38.6 87.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.399 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.451 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.32 -47.68 62.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.048 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.477 HD12 ' CD1' ' B' ' 669' ' ' LEU . 1.1 mp -72.22 -30.86 37.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -59.69 -46.86 87.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.598 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 12.7 m -80.62 -47.96 13.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.983 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.497 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.5 mt -43.36 -54.67 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.483 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.7 OUTLIER -51.94 -44.19 63.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -66.59 -25.47 66.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.435 ' C ' HD12 ' A' ' 20' ' ' ILE . 1.5 mt-10 -74.63 -46.47 38.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -72.43 -36.01 59.48 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.498 1.124 . . . . 0.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 2.7 tptt -54.94 -32.98 61.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 0.774 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 5.9 mm-40 -72.39 -25.77 61.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.479 ' HB3' ' CD1' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -88.89 -18.33 27.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.97 -179.927 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.88 -52.04 61.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -29.2 66.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 28.3 mtmt -80.66 -24.19 39.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.521 ' O ' ' CB ' ' B' ' 642' ' ' ALA . 16.9 mt -99.26 -8.84 24.42 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.6 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -45.2 -48.16 12.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.423 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -52.28 -31.56 33.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.521 ' CB ' ' O ' ' B' ' 639' ' ' LEU . . . -54.92 -27.58 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.585 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 17.1 m-90 -89.62 -24.98 21.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 108.021 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 150.62 -25.4 1.06 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.423 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 172.02 179.83 43.2 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.401 ' HA ' ' CB ' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -106.71 67.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 0.776 . . . . 0.0 109.986 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 168.59 -30.84 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.458 1.099 . . . . 0.0 110.978 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.85 144.46 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 0.0 110.021 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -50.16 -36.15 29.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.6 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 3.8 t80 -51.72 -33.69 35.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.439 ' O ' ' NE2' ' B' ' 656' ' ' GLN . 4.2 mt-30 -58.01 -54.11 50.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 110.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.94 -25.17 44.76 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.585 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 41.0 t -80.19 -45.42 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 109.34 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.553 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.4 OUTLIER -50.63 -49.93 55.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.572 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.4 OUTLIER -62.52 -35.81 80.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.408 ' O ' ' OG1' ' B' ' 661' ' ' THR . 54.7 mttt -67.79 -31.83 71.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.67 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 49.1 t-105 -74.38 -55.72 5.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 107.994 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.463 ' O ' ' CG2' ' B' ' 663' ' ' THR . 9.4 t70 -63.16 -33.75 76.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.572 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -56.82 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.625 ' O ' ' NE2' ' A' ' 64' ' ' GLN . 2.4 p -50.92 -24.09 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.373 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.551 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -60.37 -82.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.463 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.91 -23.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.401 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HB3' ' O ' ' B' ' 661' ' ' THR . 23.6 tp10 -64.48 -50.71 66.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.56 ' HB2' ' HG2' ' A' ' 64' ' ' GLN . 1.1 tm? -78.31 -30.29 48.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.437 1.086 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -65.62 -48.86 70.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.5 p30 -66.34 -40.15 89.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.509 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.86 -36.53 81.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.477 ' CD1' HD12 ' B' ' 625' ' ' ILE . 0.8 OUTLIER -69.6 -40.37 76.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' B' ' 674' ' ' ARG . 2.5 mt-30 -65.16 -50.95 63.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.327 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -61.88 -31.24 71.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.52 ' CD1' HD13 ' B' ' 676' ' ' ILE . 1.8 tp -73.89 -49.1 26.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.467 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -70.98 -19.61 62.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.425 ' N ' ' O ' ' B' ' 670' ' ' GLN . 2.6 mtm180 -70.22 -33.25 71.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.496 ' CG2' ' CB ' ' A' ' 49' ' ' ALA . 99.7 m -104.86 -11.33 16.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.577 ' O ' ' N ' ' B' ' 679' ' ' ALA . 8.8 mt -94.91 -56.32 5.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.467 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 70.4 p -42.89 -34.22 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.962 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.28 -32.34 73.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 110.267 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.577 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.152 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.67 -44.61 93.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.474 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -72.46 -50.66 24.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.416 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.499 ' O ' ' N ' ' A' ' 14' ' ' ALA . 44.0 mt -54.49 -50.83 66.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.485 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -61.12 -27.95 68.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 179.938 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -65.17 -39.79 93.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.298 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 56.4 mm-40 -96.37 -42.66 8.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.499 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.66 -49.78 67.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -51.25 -31.96 28.16 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.143 . . . . 0.0 110.994 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.2 m-20 -77.7 -35.31 52.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 0.799 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.578 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 91.6 t80 -67.12 -56.17 11.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.7 OUTLIER -37.26 -34.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -70.84 -47.88 56.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.542 1.151 . . . . 0.0 110.255 -179.948 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.53 ' N ' ' O ' ' A' ' 17' ' ' PHE . 22.8 mt -56.32 -48.53 79.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.479 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.4 m -57.47 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -53.46 -56.16 21.19 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.419 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -57.16 -44.39 83.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 0.772 . . . . 0.0 109.286 -179.996 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.491 HD11 ' CB ' ' B' ' 628' ' ' LEU . 13.7 tp -50.83 -38.14 47.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.94 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.477 ' CD ' ' HG3' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -72.15 -41.54 66.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.451 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.6 m -55.13 -50.16 69.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.594 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -62.86 -50.79 69.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 82.1 mt -52.5 -43.29 41.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.958 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -63.2 -40.53 97.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.451 ' HG2' ' O ' ' A' ' 26' ' ' THR . 13.1 mm-40 -54.99 -52.68 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.505 ' HA ' ' CD1' ' B' ' 618' ' ' ILE . 45.3 t -61.32 -58.92 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.409 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 6.7 mt-10 -45.42 -35.96 4.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.33 -54.69 5.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.513 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.76 -42.71 68.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.467 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.46 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -51.81 -22.64 3.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.5 -52.39 41.74 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.568 1.167 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.03 -20.91 66.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 0.781 . . . . 0.0 109.999 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.596 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -80.12 -68.92 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.46 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.88 -22.52 10.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 110.35 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -88.78 -1.16 80.61 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.481 1.113 . . . . 0.0 110.99 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.511 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 22.5 mt-30 -150.36 111.42 4.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 0.759 . . . . 0.0 110.35 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.603 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 66.8 m95 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.153 . . . . 0.0 107.982 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.603 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.99 -68.9 1.49 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.424 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 19.6 p -53.1 -27.66 21.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 0.798 . . . . 0.0 110.377 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.493 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -70.13 -50.71 37.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.5 ' N ' HG23 ' B' ' 675' ' ' THR . . . -78.11 -60.39 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.505 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER -39.49 -35.2 0.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.444 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.3 -44.79 17.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.505 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -54.62 -59.37 4.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.498 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.29 -37.54 36.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.404 HG22 ' O ' ' A' ' 51' ' ' GLN . 1.7 t -57.76 -55.64 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 3.5 mtt-85 -62.18 -50.65 70.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.527 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -54.9 -36.96 65.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.45 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.8 mm-40 -61.71 -55.53 29.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.461 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 mm-40 -56.14 -27.78 55.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.463 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.39 -29.11 34.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.56 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.38 -46.39 83.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.503 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 1.8 m-80 -60.31 -50.77 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -49.24 -41.76 38.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.487 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -69.78 -42.43 73.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.56 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -55.85 -35.14 66.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . 0.431 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.7 OUTLIER -69.56 -56.07 8.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.429 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 2.2 mp0 -60.06 -25.54 65.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.487 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 3.7 tp -69.35 -56.29 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.4 OUTLIER -67.05 -52.24 44.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -44.73 -47.85 10.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.578 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 76.5 mt -73.55 -40.36 55.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.418 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -62.98 -27.46 69.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.031 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.493 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -91.69 -31.19 15.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.1 m-80 -51.91 -29.61 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.498 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 17.8 mm -68.82 -53.34 27.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -53.91 -24.15 15.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.309 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -79.33 -26.03 42.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -66.85 -19.67 65.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.952 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.69 14.62 8.6 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.485 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.0 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.368 179.941 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.504 ' CG2' ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -63.43 -52.76 60.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -73.79 -20.95 60.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.433 ' HB2' HG21 ' A' ' 34' ' ' THR . . . -52.89 -49.85 65.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.481 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -57.5 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.12 -31.32 41.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.41 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -71.79 -33.34 68.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.513 HD12 ' CG2' ' A' ' 34' ' ' THR . 46.3 mm -66.44 -47.45 83.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -51.49 -66.16 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.84 -31.55 24.34 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.105 . . . . 0.0 111.015 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.472 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 7.3 m120 -77.3 -32.28 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 0.772 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.475 HG22 ' CB ' ' B' ' 673' ' ' ALA . 41.9 t -63.63 -56.19 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 70.0 p -62.92 -34.44 77.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.45 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 4.9 m -51.9 -45.22 64.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 110.014 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.449 HD13 ' CB ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -70.55 -37.91 71.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.6 t-160 -60.58 -47.68 85.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.54 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.7 m -75.29 -35.41 61.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 -179.936 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.523 ' O ' ' CG2' ' A' ' 20' ' ' ILE . 1.2 mt -58.9 -48.44 81.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.519 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -66.31 -34.53 78.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.38 -32.48 74.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.442 ' C ' HD12 ' A' ' 20' ' ' ILE . 31.3 mm-40 -78.14 -39.14 42.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.268 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.424 ' O ' ' N ' ' B' ' 635' ' ' SER . . . -74.25 -39.22 44.6 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.518 1.136 . . . . 0.0 110.949 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.61 -36.17 23.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.758 . . . . 0.0 109.318 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -70.06 -29.02 65.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.166 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.569 ' O ' ' CD2' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -82.58 -19.95 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -52.02 65.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -69.53 -28.78 66.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.386 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -78.55 -32.48 47.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.569 ' CD2' ' O ' ' B' ' 635' ' ' SER . 0.1 OUTLIER -90.14 -13.4 35.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.977 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.569 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -46.4 -41.17 13.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.428 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.1 -30.03 61.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.504 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -62.19 -24.25 67.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.568 ' CD1' HG22 ' B' ' 654' ' ' VAL . 17.6 m-90 -87.91 5.65 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 107.972 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 89.56 53.59 2.41 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.562 1.164 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.428 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 107.6 163.09 21.55 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -101.42 -14.39 17.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 0.749 . . . . 0.0 109.968 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.55 17.22 46.98 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.57 138.06 34.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -52.33 -28.93 21.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.46 -71.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.569 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 3.0 t80 -50.25 -36.7 32.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.99 -53.33 58.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.66 -23.7 50.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.568 HG22 ' CD1' ' B' ' 643' ' ' TRP . 44.5 t -80.15 -44.6 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.505 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.92 -46.61 52.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.71 -37.4 86.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 68.4 mttt -65.74 -32.38 73.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.24 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.636 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 67.3 t-105 -72.28 -57.51 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.493 ' CA ' ' HB3' ' B' ' 662' ' ' ALA . 12.5 t70 -62.3 -30.94 71.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -52.64 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.429 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 73.0 p -51.31 -24.69 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.574 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.97 -83.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.495 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.0 OUTLIER -45.74 -26.3 0.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 110.367 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.463 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.9 tp10 -64.74 -49.94 68.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.533 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.7 tm? -78.08 -27.93 48.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -69.73 -50.83 39.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.495 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.6 m-20 -60.56 -53.15 60.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.527 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -49.61 -44.92 47.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 -180.0 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.533 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -60.72 -39.48 88.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.8 mt-30 -63.24 -50.64 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 110.323 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . 0.431 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 10.1 t30 -72.46 -25.55 61.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.505 ' HA ' ' CB ' ' A' ' 53' ' ' ALA . 1.2 tm? -76.47 -42.33 44.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.475 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -83.02 -17.83 41.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.3 mmt85 -71.35 -27.53 63.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.5 HG23 ' N ' ' A' ' 50' ' ' ALA . 51.7 m -103.95 -10.64 17.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.485 HD13 ' CD2' ' B' ' 672' ' ' LEU . 10.9 mt -95.22 -55.11 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 29.3 t -47.15 -31.25 3.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.4 ' HG3' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -66.32 -22.45 66.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.78 -45.63 93.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.402 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -73.15 -46.06 53.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.402 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 14' ' ' ALA . 13.5 mt -56.67 -43.15 80.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.492 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -68.66 -48.08 64.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -31.36 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.472 ' HG2' ' CD ' ' B' ' 638' ' ' LYS . 2.1 mp0 -92.29 -45.22 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.478 ' CB ' HG23 ' A' ' 75' ' ' ILE . . . -59.85 -51.55 69.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.76 -30.52 14.71 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.449 1.093 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -84.99 -28.57 25.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.585 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.9 t80 -72.18 -52.82 14.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 111.031 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -39.13 -38.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.145 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.42 -39.2 85.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.585 ' N ' ' O ' ' A' ' 17' ' ' PHE . 50.0 mt -65.1 -55.11 22.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.462 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 2.9 m -53.67 -45.47 70.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -53.06 48.27 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 31.2 m-20 -60.36 -33.51 72.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 0.748 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.501 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 4.1 mt -60.58 -44.81 95.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.504 ' CG ' HD22 ' A' ' 68' ' ' LEU . 0.9 OUTLIER -68.98 -42.21 76.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.425 ' O ' ' NE2' ' A' ' 30' ' ' GLN . 1.1 m -52.2 -55.33 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 -179.945 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 17.5 mm-40 -59.68 -43.61 93.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.089 . . . . 0.0 110.289 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.401 HG12 HD13 ' B' ' 665' ' ' LEU . 30.0 mt -58.15 -40.09 75.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -68.23 -40.81 81.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.457 ' O ' ' HB ' ' A' ' 34' ' ' THR . 18.6 mm-40 -54.25 -48.81 70.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.466 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 28.5 t -63.68 -56.78 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -48.91 -35.94 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.277 -179.945 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.66 -55.82 4.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.003 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.5 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.85 -40.68 69.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.384 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.448 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.81 -19.58 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.98 -54.27 36.48 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.4 m -62.41 -17.19 58.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 109.965 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -85.36 -70.07 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.34 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.448 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.19 -22.41 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.292 179.957 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.449 ' C ' ' CG ' ' A' ' 41' ' ' GLN . . . -88.11 -0.37 83.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.501 1.126 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 9.7 mt-30 -154.8 114.87 3.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 71.3 m95 . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.586 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -73.4 -67.09 1.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.9 p -53.26 -27.53 22.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 0.0 110.415 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.514 ' CB ' HG22 ' B' ' 675' ' ' THR . . . -69.47 -53.66 18.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.43 ' O ' HG21 ' A' ' 54' ' ' VAL . . . -75.66 -57.3 3.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.8 OUTLIER -37.97 -49.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.356 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.436 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -63.84 -49.08 74.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -56.14 -30.09 61.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.504 ' CG1' ' OE1' ' A' ' 58' ' ' GLN . 6.6 t -73.33 -53.3 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.8 t -49.68 -54.73 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.4 ttm180 -56.27 -51.54 67.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.537 ' CD1' HD23 ' B' ' 665' ' ' LEU . 1.1 t80 -56.54 -44.81 81.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.504 ' OE1' ' CG1' ' A' ' 54' ' ' VAL . 20.8 mt-30 -54.83 -57.56 11.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -52.36 -32.82 40.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.512 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -73.01 -35.16 66.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.5 ' CA ' HD22 ' B' ' 665' ' ' LEU . . . -57.87 -34.14 69.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 11.6 m-80 -69.44 -53.59 18.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 14.6 mtpt -49.37 -42.86 43.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.451 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -71.0 -44.23 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.96 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.496 ' CE ' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -52.89 -32.58 45.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.38 -57.11 4.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.458 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 0.1 OUTLIER -56.52 -24.07 43.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 110.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.504 HD22 ' CG ' ' A' ' 25' ' ' LYS . 4.6 tp -71.59 -60.96 1.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.28 -50.83 72.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.3 pt-20 -48.51 -46.42 38.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.529 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 89.7 mt -72.57 -52.15 24.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.959 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.411 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -54.11 -26.61 28.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.4 -28.64 17.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.387 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.0 m-80 -55.77 -28.69 57.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.478 HG23 ' CB ' ' A' ' 14' ' ' ALA . 11.2 mm -71.65 -41.61 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.075 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.46 ' NH2' ' O ' ' A' ' 80' ' ' VAL . 5.2 mmp_? -60.2 -25.72 65.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -80.55 -27.06 37.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.283 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -63.07 -20.73 65.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.967 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.0 16.45 12.54 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.492 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 3.9 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.505 HG12 HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -69.94 -40.99 75.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 110.3 -179.973 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.65 -23.5 27.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.413 ' O ' HG23 ' A' ' 34' ' ' THR . . . -46.97 -52.96 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.443 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -55.7 -50.91 69.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.42 -29.62 49.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 110.036 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -73.31 -34.52 65.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 179.946 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.5 HD12 ' CG2' ' A' ' 34' ' ' THR . 38.7 mm -65.7 -44.08 93.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -55.0 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.68 -32.98 47.94 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.034 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.466 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 4.5 m120 -76.3 -30.32 57.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 0.738 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.473 HG21 ' CD2' ' B' ' 669' ' ' LEU . 39.3 t -67.23 -56.03 15.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 81.4 p -58.26 -38.16 76.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.48 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 46.2 m -51.03 -51.95 47.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.993 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.471 HD12 ' CD1' ' B' ' 669' ' ' LEU . 0.9 OUTLIER -69.28 -29.87 43.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -58.26 -50.41 73.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.628 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 627' ' ' SER . . . . . 0.487 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.1 m -80.07 -46.51 16.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.024 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.501 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 2.0 mt -42.04 -50.03 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.951 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.486 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -59.23 -39.19 81.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' B' ' 627' ' ' SER . 15.9 t70 -66.16 -50.14 64.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.534 ' HG3' ' CD1' ' A' ' 20' ' ' ILE . 0.3 OUTLIER -61.5 -34.01 74.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 -179.983 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.74 -39.53 39.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.8 tptt -57.31 -32.27 66.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 0.75 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.487 ' O ' HG21 ' B' ' 637' ' ' THR . 33.3 mm-40 -69.95 -17.96 63.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.536 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.1 OUTLIER -93.37 -30.2 15.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -52.15 -37.07 53.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 637' ' ' THR . . . . . 0.487 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.3 OUTLIER -70.15 -65.19 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.402 -179.989 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.536 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -52.05 -28.74 18.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.977 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.536 ' CD2' ' O ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -89.02 -21.04 23.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 -179.976 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.605 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -47.7 -36.91 11.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.408 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.67 -30.44 68.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.491 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -60.53 -17.65 47.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.584 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 16.0 m-90 -93.41 -38.46 11.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 0.0 108.029 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.87 65.14 0.06 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.408 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 81.97 140.79 3.38 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.73 159.81 33.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 0.759 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 66.09 6.23 31.09 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 648' ' ' SER . . . . . 0.461 ' O ' ' N ' ' B' ' 652' ' ' GLN . 27.6 p -75.93 145.97 40.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 72.6 tt0 -49.23 -46.82 46.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.31 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.32 -61.49 2.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.605 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 9.0 t80 -59.88 -29.55 68.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.4 mt-30 -59.92 -54.83 41.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.13 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.441 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -57.23 -22.61 44.37 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 -179.963 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.584 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 41.9 t -81.46 -43.06 20.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 0.779 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.594 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -56.05 -50.59 70.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' B' ' 660' ' ' ALA . 1.5 pt20 -63.81 -39.07 93.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.4 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 20.1 mtmt -65.75 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.648 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 30.8 t-105 -70.44 -54.6 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.506 ' O ' ' CG2' ' B' ' 663' ' ' THR . 29.1 t0 -64.39 -34.78 78.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.471 ' O ' HG21 ' B' ' 663' ' ' THR . . . -51.42 -85.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 81.6 p -50.3 -27.09 5.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.435 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.516 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -57.66 -83.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.506 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.29 -26.13 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.392 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.512 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.5 tp10 -65.13 -49.92 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.537 HD23 ' CD1' ' A' ' 57' ' ' PHE . 1.4 tm? -79.17 -24.95 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -72.69 -57.39 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.4 p30 -56.28 -41.77 76.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.495 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.03 -44.15 97.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.499 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -61.49 -35.39 77.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.312 179.931 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.3 mt-30 -65.33 -50.53 65.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 19.2 t30 -73.56 -25.76 60.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.499 ' CD2' HD13 ' B' ' 676' ' ' ILE . 1.6 tm? -72.66 -40.97 65.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.456 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -80.67 -27.67 37.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.484 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.4 mmt180 -67.05 -26.65 66.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.514 HG22 ' CB ' ' A' ' 49' ' ' ALA . 2.7 m -102.58 -10.93 18.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.385 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.499 HD13 ' CD2' ' B' ' 672' ' ' LEU . 7.9 mt -99.25 -52.16 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 25.1 t -46.2 -29.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -179.955 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.435 ' OE2' ' O ' ' B' ' 675' ' ' THR . 16.5 pt-20 -61.68 -21.86 64.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.469 ' CB ' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.427 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.96 -45.73 56.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.453 HG21 ' N ' ' A' ' 10' ' ' LEU . 14.4 t -70.62 -30.8 67.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.396 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.598 ' O ' ' N ' ' A' ' 14' ' ' ALA . 14.9 mt -74.55 -56.83 4.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.32 -26.89 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.427 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.6 -38.11 80.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 33.1 mm-40 -98.03 -48.84 4.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.264 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -51.72 -52.99 44.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.22 -30.11 7.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 179.953 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -85.74 -34.79 21.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.571 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 76.5 t80 -62.96 -53.74 49.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.15 . . . . 0.0 111.025 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.5 mt-10 -37.68 -30.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -72.6 -45.88 56.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.571 ' N ' ' O ' ' A' ' 17' ' ' PHE . 12.1 mt -64.06 -45.0 97.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.456 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 0.4 OUTLIER -61.89 -54.83 36.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.994 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.79 -52.51 48.1 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.452 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 11.1 t0 -57.46 -43.38 83.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 0.768 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.461 ' CD2' HG13 ' B' ' 625' ' ' ILE . 3.7 mt -51.19 -45.76 61.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -70.39 -31.75 69.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.428 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 4.5 m -64.07 -56.84 12.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 110.37 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.574 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -55.29 -49.18 72.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.98 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.481 ' CG1' HD13 ' B' ' 665' ' ' LEU . 1.4 mt -52.63 -47.27 49.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -58.69 -40.85 84.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.272 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.44 ' O ' ' HB ' ' A' ' 34' ' ' THR . 36.9 mm-40 -56.44 -49.67 73.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.291 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.512 HG13 ' CE2' ' A' ' 57' ' ' PHE . 23.5 t -63.99 -56.97 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.406 ' HG2' ' OE1' ' A' ' 58' ' ' GLN . 8.1 mt-10 -47.76 -38.1 14.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.946 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -77.41 -55.87 5.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.505 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.88 -42.93 69.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.363 -179.952 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.469 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.07 -27.85 15.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.05 -35.3 59.21 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.471 1.107 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.486 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.4 OUTLIER -83.15 -10.02 58.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 0.795 . . . . 0.0 109.987 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.565 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.3 OUTLIER -93.17 -61.74 1.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.469 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.21 -31.59 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.312 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.19 -3.31 88.95 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.502 1.127 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.568 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -132.92 98.31 4.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.57 0.806 . . . . 0.0 110.34 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.568 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 69.7 m95 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 108.0 -179.954 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.421 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -66.59 -68.98 1.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.485 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 41.1 p -53.59 -29.36 37.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 110.431 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.582 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -67.96 -49.38 62.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.535 ' N ' HG23 ' B' ' 675' ' ' THR . . . -78.03 -59.19 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.945 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.491 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -41.41 -40.24 1.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.491 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -74.28 -45.96 44.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.445 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -60.58 -28.36 68.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.488 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 5.8 t -73.99 -43.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 34.9 t -58.52 -54.8 28.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -55.2 -51.89 65.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.512 ' CE2' HG13 ' A' ' 31' ' ' VAL . 1.7 t80 -60.44 -43.03 97.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.981 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.449 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -57.35 -57.03 14.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.274 -179.939 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.413 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -56.18 -27.45 54.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.454 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -80.2 -28.6 38.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.466 ' CB ' ' HE3' ' A' ' 65' ' ' LYS . . . -55.71 -49.59 72.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.547 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.9 OUTLIER -58.53 -48.31 81.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.413 ' HB3' ' CG2' ' B' ' 661' ' ' THR . 12.2 mtpp -49.85 -41.94 46.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.414 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.6 OUTLIER -72.01 -48.69 42.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.519 ' NZ ' ' HA ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -54.9 -30.96 59.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -71.68 -54.9 8.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.445 ' HA ' ' OE1' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -63.53 -20.56 65.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -180.0 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.456 ' HG ' ' CB ' ' A' ' 21' ' ' SER . 2.6 tp -71.35 -59.94 2.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.526 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.0 t0 -61.74 -50.67 71.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.551 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 0.9 OUTLIER -48.43 -49.5 34.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.571 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 92.4 mt -70.36 -53.13 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.3 p -55.68 -24.56 34.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.031 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.7 m -92.79 -30.13 15.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.461 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.3 m-80 -49.34 -55.28 13.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.447 HG21 ' CG2' ' A' ' 80' ' ' VAL . 1.7 mp -63.06 -44.78 99.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -50.94 -32.59 21.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.963 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -83.22 -17.38 42.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -62.66 -26.37 68.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.51 19.49 7.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.469 ' HA ' ' CB ' ' A' ' 7' ' ' ALA . 2.6 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.525 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.249 -0.648 . . . . 0.0 109.249 . . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.42 -51.5 62.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.34 -16.89 41.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.44 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -47.12 -51.09 18.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.434 ' HB1' ' O ' ' B' ' 676' ' ' ILE . . . -58.29 -48.12 81.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.92 -29.71 21.26 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.508 1.13 . . . . 0.0 109.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.411 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -75.84 -34.15 60.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.505 HD12 ' CG2' ' A' ' 34' ' ' THR . 37.0 mm -66.31 -47.57 83.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -53.0 -67.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.16 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . 0.419 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -50.15 -32.07 20.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.411 ' OD1' ' O ' ' B' ' 617' ' ' ALA . 5.7 m120 -77.12 -30.49 55.25 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.485 HG21 ' CD2' ' B' ' 669' ' ' LEU . 41.0 t -66.35 -55.61 17.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 40.7 p -63.76 -33.79 76.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.989 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 25.6 m -54.21 -42.38 69.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 109.953 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.461 HG13 ' CD2' ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.89 -40.14 59.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.9 t-160 -56.41 -48.41 77.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.624 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -74.99 -42.92 56.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.478 ' HB2' ' O ' ' B' ' 624' ' ' SER . 5.2 mt -50.7 -54.1 25.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.507 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -58.63 -32.58 69.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.985 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -64.74 -37.79 88.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.428 ' C ' HD12 ' A' ' 20' ' ' ILE . 11.9 mm-40 -75.55 -38.35 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.278 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -73.33 -40.51 48.62 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.956 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.671 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.3 OUTLIER -50.1 -34.62 22.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.296 179.966 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.5 ' HG3' ' CD ' ' B' ' 638' ' ' LYS . 2.0 tt0 -69.91 -34.62 73.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.499 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -76.02 -19.88 58.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.039 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.59 -52.43 63.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -72.14 -27.78 62.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 0.0 110.371 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.5 ' CD ' ' HG3' ' B' ' 634' ' ' GLN . 22.4 mtpp -80.85 -24.32 38.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.527 ' O ' ' N ' ' B' ' 642' ' ' ALA . 10.7 mt -98.17 -11.81 22.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.529 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -46.55 -37.43 7.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.406 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -58.5 -30.69 67.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -63.1 -19.53 64.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.57 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 14.6 m-90 -91.7 -38.52 12.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 107.961 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.79 66.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.406 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 82.65 139.1 3.21 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -70.61 156.84 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.981 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 64.68 8.69 34.63 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.001 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 648' ' ' SER . . . . . 0.468 ' O ' ' N ' ' B' ' 652' ' ' GLN . 52.5 p -75.58 147.98 39.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 0.782 . . . . 0.0 110.0 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -49.78 -45.78 50.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -57.89 -61.71 2.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.554 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 10.3 t80 -58.98 -30.67 68.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.468 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.7 mt-30 -58.67 -53.68 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.447 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -56.84 -24.73 50.41 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.504 1.128 . . . . 0.0 110.963 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.57 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 48.6 t -80.41 -47.36 21.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.554 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.9 OUTLIER -50.06 -49.95 49.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.447 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.2 pt20 -66.39 -35.5 80.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.5 mtmt -66.75 -28.46 68.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.671 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 60.1 t-105 -75.24 -55.58 5.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.556 1.16 . . . . 0.0 108.016 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.479 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.4 OUTLIER -62.47 -30.84 71.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.424 ' O ' HG21 ' B' ' 663' ' ' THR . . . -53.48 -89.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.413 ' CG2' ' HB3' ' A' ' 63' ' ' LYS . 46.6 p -50.34 -24.88 3.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.393 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.544 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.4 -84.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.479 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -26.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.423 179.982 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.463 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 9.8 tp10 -65.76 -49.87 66.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.253 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.562 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.7 tm? -79.09 -26.51 42.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -71.86 -56.71 5.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.477 ' CG ' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -58.67 -42.71 89.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.477 ' N ' ' CG ' ' B' ' 667' ' ' ASN . . . -58.74 -43.75 90.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.562 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -61.29 -40.16 93.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 109.346 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -62.74 -52.32 63.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -70.84 -25.81 63.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.504 ' CD2' HD13 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -75.94 -43.41 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.461 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -80.7 -16.66 53.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.4 OUTLIER -70.62 -26.83 63.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.582 HG23 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -105.6 -11.51 16.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.391 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.536 ' O ' ' N ' ' B' ' 679' ' ' ALA . 10.1 mt -94.86 -53.11 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 96.6 p -43.81 -30.81 0.71 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.99 -34.82 78.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.972 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.493 ' CB ' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.327 -0.619 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.421 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.21 -44.29 63.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.414 HG21 ' N ' ' A' ' 10' ' ' LEU . 14.5 t -69.36 -31.72 70.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.415 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.524 ' O ' ' N ' ' A' ' 14' ' ' ALA . 15.6 mt -73.11 -56.48 5.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -54.19 -27.63 35.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.421 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.21 -34.88 77.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.335 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 63.4 mm-40 -99.43 -45.71 5.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.3 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.77 -46.99 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.64 -28.58 7.0 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.134 . . . . 0.0 110.978 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -85.64 -31.29 22.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.771 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.55 ' O ' ' N ' ' A' ' 20' ' ' ILE . 85.5 t80 -72.94 -55.14 7.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 111.029 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -38.07 -37.51 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.265 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.3 ttt180 -65.96 -44.14 85.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.55 ' N ' ' O ' ' A' ' 17' ' ' PHE . 17.5 mt -63.22 -48.0 89.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -58.95 -51.67 69.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.05 -52.23 50.5 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.84 -32.49 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.754 . . . . 0.0 109.33 179.938 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.479 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 3.2 mt -61.12 -41.25 96.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.5 ' CE ' ' HG3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -74.41 -38.06 63.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -58.9 -44.61 91.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.498 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 57.2 mm-40 -68.95 -44.87 72.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 43.1 mt -56.16 -57.11 9.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -55.89 -39.59 71.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -54.47 -47.64 72.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.486 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 30.1 t -66.41 -55.17 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.454 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 13.3 mt-10 -45.46 -44.31 12.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.34 -54.58 9.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.04 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.474 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.63 -42.71 68.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.366 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.445 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -53.72 -29.79 40.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.27 -48.67 32.77 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.412 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 1.4 m -67.23 -23.28 65.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 0.0 109.987 -179.97 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.518 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.5 OUTLIER -78.66 -64.5 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.972 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.465 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -51.28 -21.97 2.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.406 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -89.75 -11.68 63.43 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.429 1.08 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.525 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -128.72 100.18 5.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 0.782 . . . . 0.0 110.342 179.939 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 51.7 m95 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 108.031 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.61 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.597 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.28 -65.53 2.32 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.493 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 6.9 p -52.06 -28.37 17.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 110.435 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.519 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -71.32 -52.45 18.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.507 ' N ' HG23 ' B' ' 675' ' ' THR . . . -74.52 -60.82 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.486 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -40.38 -42.6 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.256 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -71.9 -42.88 66.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.48 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -57.47 -59.56 4.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.482 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.48 -37.44 38.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.976 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.1 t -57.64 -54.39 32.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.404 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -63.01 -49.77 73.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 110.321 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.516 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -56.57 -38.43 71.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.983 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.431 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 3.0 mm-40 -60.67 -55.77 29.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.428 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 23.3 mm-40 -54.33 -31.06 53.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 110.262 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.444 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -77.79 -30.34 51.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.488 ' O ' ' NZ ' ' A' ' 65' ' ' LYS . . . -55.94 -38.07 69.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.625 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -66.14 -44.02 85.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.289 179.976 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.6 mmmt -60.81 -33.63 73.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.31 -40.99 50.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.283 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.5 ' HG3' ' CE ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -59.23 -47.45 85.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -55.76 22.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.462 ' C ' ' CD ' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -56.82 -27.3 59.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.325 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 6.7 mt -73.78 -54.86 7.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.539 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -64.24 -48.7 74.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.947 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -49.48 -46.49 48.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.512 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 14.8 mt -73.65 -54.7 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.4 p -57.06 -19.02 16.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 69' ' ' ASP . 20.1 m -92.4 -33.66 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.375 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -48.43 -54.54 13.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.419 HG21 ' CG2' ' A' ' 80' ' ' VAL . 1.8 mp -59.1 -46.7 91.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.28 -42.25 63.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.65 -16.45 57.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.51 -24.67 67.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.66 18.48 6.07 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.493 ' HA ' ' CB ' ' A' ' 7' ' ' ALA . 3.8 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.492 0.76 . . . . 0.0 109.245 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.518 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.84 -49.1 77.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.76 -19.25 31.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.466 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.59 -51.9 11.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.471 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.88 -51.06 70.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -29.6 53.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.416 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.75 -36.1 65.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.494 ' O ' ' N ' ' B' ' 622' ' ' VAL . 29.8 mm -64.34 -50.39 76.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -49.56 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.98 -32.04 26.33 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 111.023 179.939 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.486 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 5.8 m120 -75.7 -31.87 59.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 0.802 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.501 HG21 ' CD2' ' B' ' 669' ' ' LEU . 46.6 t -65.79 -56.29 15.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 50.4 p -63.62 -34.72 78.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.438 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.498 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 14.7 m -53.22 -41.86 65.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.0 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.477 ' HA ' ' HB2' ' B' ' 628' ' ' LEU . 0.6 OUTLIER -74.92 -38.85 44.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -56.71 -52.27 65.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.588 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 627' ' ' SER . . . . . 0.401 ' O ' ' HB3' ' B' ' 630' ' ' ASP . 0.9 OUTLIER -72.95 -40.41 65.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.962 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.484 ' HB2' ' O ' ' B' ' 624' ' ' SER . 8.6 mt -51.86 -50.89 60.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.514 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -62.42 -36.2 81.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . 0.401 ' HB3' ' O ' ' B' ' 627' ' ' SER . 12.1 t0 -63.26 -33.34 75.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.433 ' C ' HD12 ' A' ' 20' ' ' ILE . 4.3 mm-40 -76.76 -41.53 44.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 110.256 -179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -73.18 -38.43 54.42 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.666 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.2 OUTLIER -51.41 -33.8 31.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 0.76 . . . . 0.0 109.337 -179.967 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.404 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 9.4 mm-40 -71.57 -27.62 63.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.462 ' HB3' ' CD2' ' B' ' 639' ' ' LEU . 0.2 OUTLIER -80.94 -33.6 33.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.968 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -43.75 -40.05 4.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -74.36 -36.25 63.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.387 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' B' ' 635' ' ' SER . 12.9 mtmt -71.58 -29.95 65.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.517 ' O ' ' N ' ' B' ' 642' ' ' ALA . 2.3 mm? -90.94 -19.05 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.545 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -47.0 -37.43 9.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.51 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.05 -28.81 66.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.517 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -64.14 -29.45 70.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.557 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 18.8 m-90 -80.74 -38.57 28.48 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.34 47.88 0.07 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.478 1.112 . . . . 0.0 111.011 -179.954 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.51 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 112.91 161.32 14.9 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -106.39 69.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 0.747 . . . . 0.0 110.021 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . 168.97 -28.85 0.15 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -53.36 150.34 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.064 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 -50.17 -39.74 44.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.271 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -49.08 -74.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.451 1.095 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.545 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 5.3 t80 -50.97 -35.73 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 2.4 mt-30 -57.29 -53.83 53.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.4 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -56.0 -24.39 42.52 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.557 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 42.6 t -80.16 -45.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.491 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.57 -44.84 47.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.526 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -67.48 -34.64 77.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.4 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 84.3 mttt -68.07 -35.8 78.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.666 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 50.4 t-105 -70.1 -54.97 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 108.047 179.954 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.476 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 26.8 t70 -64.73 -30.94 71.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.526 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.76 -87.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.35 179.968 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 43.9 p -50.87 -24.24 3.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.403 179.973 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.549 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -56.49 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.486 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.0 OUTLIER -44.02 -28.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 110.384 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.444 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 13.7 tp10 -62.71 -50.4 71.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.492 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.4 tm? -78.23 -30.64 48.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.233 -179.951 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -66.15 -49.23 68.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.486 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.4 m-20 -61.93 -52.96 61.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.516 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.5 -44.12 55.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.067 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.501 ' CD2' HG21 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -60.19 -39.5 86.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -63.74 -51.79 63.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -71.22 -25.74 62.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.5 ' N ' ' O ' ' B' ' 668' ' ' ALA . 0.9 OUTLIER -75.94 -41.53 51.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.479 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -83.35 -16.71 45.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 12.6 mmm-85 -70.63 -28.67 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.519 HG23 ' CB ' ' A' ' 49' ' ' ALA . 91.4 m -103.65 -10.82 18.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.516 ' O ' ' N ' ' B' ' 679' ' ' ALA . 11.5 mt -95.82 -53.75 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 15.5 t -45.09 -30.96 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.988 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.24 -27.59 69.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.988 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.516 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.97 -46.08 37.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.87 -34.21 76.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.406 179.955 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.641 ' O ' ' N ' ' A' ' 14' ' ' ALA . 45.4 mt -65.1 -56.02 15.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.76 -26.42 61.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.43 -40.5 73.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 110.298 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.483 ' CG ' HD12 ' B' ' 639' ' ' LEU . 1.1 pt-20 -93.62 -28.24 16.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.641 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -71.2 -33.04 69.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.04 -33.02 86.13 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.009 179.96 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -77.98 -29.09 49.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 0.753 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.565 ' O ' ' N ' ' A' ' 20' ' ' ILE . 88.8 t80 -75.92 -56.87 4.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -37.08 -37.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.13 -44.94 78.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.565 ' N ' ' O ' ' A' ' 17' ' ' PHE . 17.2 mt -63.07 -45.03 99.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -53.59 -54.59 35.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.016 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.7 -46.69 93.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.431 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 1.2 m-20 -59.64 -35.34 74.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.449 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 3.6 mt -65.93 -45.71 80.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.4 OUTLIER -69.91 -37.88 76.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.969 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.442 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.6 m -59.59 -57.0 14.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 33.9 mm-40 -57.14 -47.62 80.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.267 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.414 HG22 ' HB2' ' A' ' 61' ' ' ALA . 6.0 mt -52.83 -39.6 32.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.83 -40.94 92.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.442 ' HG2' ' O ' ' A' ' 26' ' ' THR . 65.1 mm-40 -54.64 -50.03 69.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.46 HG12 ' CD1' ' B' ' 618' ' ' ILE . 25.5 t -61.47 -57.63 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.4 ' HG2' ' NE2' ' A' ' 58' ' ' GLN . 4.8 mt-10 -47.71 -37.24 12.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.8 -55.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.988 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.479 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.13 -45.29 68.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.428 179.978 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.482 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -51.33 -23.54 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.338 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.07 -44.7 73.39 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 111.038 179.972 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.9 m -71.55 -22.98 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.984 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.552 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -77.59 -67.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.347 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.515 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -53.38 -18.8 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.34 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -83.47 2.1 87.71 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.475 1.109 . . . . 0.0 111.044 179.927 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.571 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 22.4 tt0 -158.26 117.14 3.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.604 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 56.7 m95 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 107.993 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.604 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.549 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -70.59 -67.35 1.92 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 22.0 p -53.31 -28.51 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 0.0 110.452 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.56 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -71.21 -49.67 41.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.517 ' N ' HG23 ' B' ' 675' ' ' THR . . . -71.93 -52.94 14.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.46 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.3 tm0? -43.47 -56.04 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.513 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -60.22 -33.12 71.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.486 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -72.65 -33.21 66.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.501 ' N ' ' O ' ' A' ' 50' ' ' ALA . 12.1 t -76.7 -42.03 33.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.533 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -62.41 -52.06 64.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.533 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.1 OUTLIER -58.3 -47.1 84.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.241 -179.961 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.535 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -64.76 -41.94 95.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.478 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -58.89 -57.47 12.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.319 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -52.63 -34.34 50.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.977 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.438 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.03 -29.31 49.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.453 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.39 -29.61 61.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.625 ' N ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -79.29 -41.63 27.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.78 -39.95 68.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.418 ' NE2' HD12 ' B' ' 629' ' ' LEU . 2.2 mm100 -74.24 -50.42 19.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.452 ' CG ' ' HD3' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -51.35 -32.29 25.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -74.71 -53.61 8.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.435 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 1.4 mp0 -60.9 -23.61 65.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.463 HD22 ' CZ3' ' B' ' 658' ' ' TRP . 66.7 mt -71.8 -61.12 1.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.17 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.8 OUTLIER -59.41 -50.96 71.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.955 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.526 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -50.57 -47.48 57.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.562 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 89.7 mt -71.44 -52.68 24.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.44 1.088 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.424 ' OG ' ' O ' ' A' ' 68' ' ' LEU . 6.7 m -56.3 -24.36 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.494 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -90.52 -31.42 16.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -55.29 -21.36 14.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.548 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 6.2 mm -74.5 -53.61 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -26.84 6.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -77.25 -25.69 51.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -65.79 -22.58 66.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.76 18.52 8.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.966 179.957 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . . . . . . . . . 2.2 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.491 0.759 . . . . 0.0 109.293 179.983 . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.552 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -62.29 -38.82 90.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.316 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.96 -18.42 30.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 109.349 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.429 ' CA ' HG22 ' A' ' 34' ' ' THR . . . -53.29 -54.83 30.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.491 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.7 -52.06 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.74 -30.66 45.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -72.29 -39.36 68.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.479 HD12 ' CG2' ' A' ' 34' ' ' THR . 40.6 mm -60.43 -46.68 94.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -53.6 -58.45 7.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.33 -36.97 85.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.042 179.947 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.459 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 8.1 m120 -72.08 -32.61 67.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.491 HG22 ' CB ' ' B' ' 673' ' ' ALA . 41.5 t -61.74 -55.08 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 43.7 p -64.52 -34.31 77.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.49 ' O ' ' CG ' ' B' ' 628' ' ' LEU . 75.8 m -53.51 -42.53 67.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.987 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.442 ' HA ' ' HB2' ' B' ' 628' ' ' LEU . 0.8 OUTLIER -74.64 -39.8 47.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -58.06 -48.6 79.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.64 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -75.45 -39.77 58.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.037 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.49 ' CG ' ' O ' ' B' ' 624' ' ' SER . 10.5 mt -52.94 -52.85 56.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.513 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -59.48 -35.14 73.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.44 -34.93 78.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.447 ' C ' HD12 ' A' ' 20' ' ' ILE . 1.5 mm-40 -76.98 -40.28 47.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.81 -39.06 65.77 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.964 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.642 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -52.34 -36.06 52.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 0.765 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.545 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 7.3 mt-30 -67.35 -25.57 66.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 110.309 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.484 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -83.73 -36.62 23.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 0.0 110.002 -179.983 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -43.79 -53.64 5.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 637' ' ' THR . . . . . 0.477 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.1 OUTLIER -61.93 -27.01 68.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.35 -179.974 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.545 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.9 mttp -77.98 -45.12 24.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.596 ' O ' ' N ' ' B' ' 642' ' ' ALA . 2.9 mm? -74.19 -16.4 60.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.319 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.568 ' HB2' ' CG ' ' B' ' 651' ' ' TYR . . . -45.35 -38.51 5.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.451 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -64.96 -28.7 69.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.596 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.8 -39.22 84.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.615 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 25.4 m-90 -74.3 -8.05 54.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 108.034 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 113.15 18.71 7.1 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.451 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 125.35 169.6 12.93 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.532 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 86.5 p -97.25 -17.95 19.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.044 179.944 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -91.96 18.23 54.2 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.497 1.123 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.84 140.88 41.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.017 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -56.52 -24.07 44.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -58.43 -72.14 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.568 ' CG ' ' HB2' ' B' ' 640' ' ' ALA . 5.6 t80 -50.89 -30.61 15.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.045 179.941 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.433 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 1.9 mt-30 -57.75 -55.73 31.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.255 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . 0.482 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.12 34.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.615 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 22.2 t -79.3 -42.63 23.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 0.755 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.19 -54.99 24.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.482 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 2.3 pm0 -63.93 -35.88 82.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.339 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.411 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.2 OUTLIER -65.79 -28.86 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.968 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.642 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 61.9 t-105 -76.18 -55.31 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.492 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 0.4 OUTLIER -64.09 -28.56 69.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.995 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.446 ' O ' HG21 ' B' ' 663' ' ' THR . . . -53.88 -89.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.427 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 41.2 p -51.1 -23.94 3.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.951 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.547 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.19 -83.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.481 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.35 -28.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.983 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.438 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 27.1 tp10 -62.29 -49.46 75.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.102 . . . . 0.0 110.34 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.5 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.6 tm? -78.8 -32.45 46.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.79 -48.71 73.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.473 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.5 m-20 -63.31 -52.54 61.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.535 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.54 -43.42 56.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.5 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 1.0 OUTLIER -60.26 -45.72 92.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.514 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -57.21 -53.85 53.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . 0.447 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.3 t30 -69.36 -24.79 63.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.497 ' CD2' HD13 ' B' ' 676' ' ' ILE . 1.8 tm? -74.99 -43.39 54.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.491 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -82.27 -20.54 37.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.514 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.8 mmt180 -70.23 -28.31 65.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.56 HG23 ' CB ' ' A' ' 49' ' ' ALA . 27.3 m -105.6 -10.38 16.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.405 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.508 ' O ' ' N ' ' B' ' 679' ' ' ALA . 5.3 mt -95.66 -52.85 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 47.0 t -45.8 -29.57 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.96 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.438 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -69.27 -24.14 63.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.357 179.974 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.508 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.33 -48.0 83.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -65.28 -38.38 90.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.421 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 43.0 mt -70.41 -44.52 67.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.999 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -29.58 69.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 -179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -31.8 72.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.503 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.0 mt-10 -99.12 -41.84 7.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.439 ' N ' HD13 ' B' ' 639' ' ' LEU . . . -56.61 -56.37 22.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.9 -31.77 10.73 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -77.93 -30.65 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.579 ' CE2' HG23 ' A' ' 71' ' ' ILE . 93.7 t80 -74.41 -56.07 5.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -38.03 -35.73 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.17 -46.84 69.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.52 ' N ' ' O ' ' A' ' 17' ' ' PHE . 20.9 mt -59.8 -44.08 93.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.431 ' HA ' HD23 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -61.25 -50.88 71.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.997 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.79 -47.39 86.19 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.15 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.458 ' CB ' HD22 ' B' ' 628' ' ' LEU . 68.2 m-20 -66.34 -45.08 81.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.484 ' CD1' ' HB3' ' B' ' 628' ' ' LEU . 14.4 tp -56.08 -43.71 78.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.93 -40.87 78.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.406 HG21 ' OE1' ' A' ' 30' ' ' GLN . 1.2 m -58.95 -45.74 89.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.36 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.437 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 83.8 mm-40 -62.72 -48.09 80.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.476 ' CD1' ' NZ ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -53.55 -54.58 17.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 179.964 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -56.38 -35.21 67.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 -179.946 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.435 ' O ' ' HB ' ' A' ' 34' ' ' THR . 0.0 OUTLIER -62.33 -40.71 97.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.273 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.464 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 7.1 t -71.96 -53.66 19.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.402 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 2.7 mt-10 -49.19 -41.77 37.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -55.04 7.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.032 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.477 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.53 -43.65 68.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.567 1.167 . . . . 0.0 110.435 -179.999 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.43 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.79 -28.68 23.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.85 -39.39 55.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.478 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.5 OUTLIER -76.41 -14.26 60.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 0.774 . . . . 0.0 109.996 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -90.4 -61.15 1.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.43 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.38 -27.63 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.11 -7.73 76.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.445 1.091 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.569 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -130.08 100.02 5.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.456 0.739 . . . . 0.0 110.249 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.608 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 67.2 m95 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 107.978 179.993 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.502 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.608 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.37 1.61 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.6 p -62.86 -28.11 69.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 110.359 -179.984 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.55 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -67.33 -50.3 60.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.525 ' N ' HG23 ' B' ' 675' ' ' THR . . . -77.55 -56.91 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 47' ' ' GLY . 0.9 OUTLIER -40.37 -49.56 2.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.328 179.953 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.91 -48.3 71.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -56.76 -28.98 62.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.449 HG21 ' CD2' ' B' ' 672' ' ' LEU . 40.9 t -74.08 -51.36 24.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.6 t -52.52 -54.68 14.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -56.18 -51.16 69.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.427 ' CE2' HG11 ' A' ' 31' ' ' VAL . 2.2 t80 -56.83 -47.11 81.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.459 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 0.7 OUTLIER -53.98 -58.36 7.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.324 179.96 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -51.21 -36.01 39.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.447 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -72.92 -33.23 65.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.458 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -56.88 -57.25 13.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 8.9 m-80 -49.09 -51.74 29.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.9 mmmt -51.12 -35.38 35.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.408 ' O ' ' HG ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -77.44 -32.15 54.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.957 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.476 ' NZ ' ' CD1' ' A' ' 28' ' ' ILE . 0.1 OUTLIER -71.98 -38.34 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.973 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -69.99 -41.39 74.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.541 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.4 OUTLIER -76.74 -25.35 53.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.431 HD23 ' HA ' ' A' ' 21' ' ' SER . 12.9 mt -71.24 -40.1 71.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -50.98 12.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.506 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 10.5 pt-20 -47.47 -46.49 26.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.579 HG23 ' CE2' ' A' ' 17' ' ' PHE . 24.9 mt -70.78 -36.86 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.12 -30.1 71.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.017 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.06 -29.57 18.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -50.01 -29.12 8.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.5 ' CG2' HG12 ' A' ' 80' ' ' VAL . 5.8 mm -74.56 -49.44 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.6 -39.21 49.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 110.306 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -77.17 -20.27 55.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.41 ' HB2' ' HA ' ' B' ' 642' ' ' ALA . . . -66.7 -24.27 66.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.947 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.96 16.27 7.43 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.5 HG12 ' CG2' ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.501 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -64.55 -52.36 58.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.3 -16.03 41.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.464 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.91 -51.17 13.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.423 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -59.46 -47.48 85.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.61 -31.64 37.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.031 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.401 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.25 -41.06 64.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.477 HD12 ' CG2' ' A' ' 34' ' ' THR . 29.1 mm -59.26 -48.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . 0.412 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -52.61 -66.63 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . 0.416 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.07 -32.53 28.04 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.464 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 10.5 m120 -75.83 -32.88 59.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.484 ' CG2' ' HB1' ' B' ' 673' ' ' ALA . 45.2 t -62.23 -55.76 21.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 21.7 p -64.68 -31.14 72.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.461 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 36.2 m -56.21 -43.85 78.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 0.0 110.029 -179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.441 ' HA ' ' HB2' ' B' ' 628' ' ' LEU . 0.6 OUTLIER -70.16 -38.34 74.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.5 t-160 -59.24 -49.39 78.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.559 -179.939 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.28 -35.76 63.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.956 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.484 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.7 mt -58.23 -48.18 81.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.515 ' CD2' ' HB1' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -66.17 -35.61 80.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -63.94 -32.42 73.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.431 ' C ' HD12 ' A' ' 20' ' ' ILE . 29.3 mm-40 -77.89 -40.77 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.962 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . 0.402 ' O ' ' N ' ' B' ' 635' ' ' SER . . . -72.31 -39.35 57.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.558 1.161 . . . . 0.0 111.019 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -51.41 -36.26 42.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.317 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.468 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 2.6 mt-30 -69.58 -25.87 64.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.253 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.461 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -84.7 -32.26 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.026 -179.986 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -48.57 -51.81 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -67.83 -23.43 65.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 110.409 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.503 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 2.5 mmmt -81.3 -34.9 31.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.609 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.5 mm? -87.39 -15.2 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.509 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -44.74 -34.71 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.46 ' HA ' ' HA3' ' B' ' 645' ' ' GLY . . . -65.1 -30.38 71.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.609 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.9 -20.86 64.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.596 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 19.7 m-90 -91.61 -12.72 33.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 108.003 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.61 8.27 6.41 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.46 ' HA3' ' HA ' ' B' ' 641' ' ' ALA . . . 122.58 152.38 8.58 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.935 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 646' ' ' SER . . . . . 0.423 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 4.8 t -73.65 163.8 27.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.82 2.36 29.36 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 33.7 p -84.04 147.77 27.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.752 . . . . 0.0 109.982 -179.985 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 4.2 tp10 -49.69 -50.95 41.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.133 . . . . 0.0 110.295 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.06 -71.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.509 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 10.9 t80 -48.86 -37.96 21.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.421 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.8 mm-40 -55.39 -52.95 61.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -58.25 -23.79 53.87 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 110.972 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.596 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 42.1 t -80.38 -46.77 21.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 0.755 . . . . 0.0 109.268 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.506 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.42 -45.89 56.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -40.42 89.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -62.86 -28.97 70.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.646 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 70.3 t-105 -74.4 -56.82 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.007 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.465 ' CA ' ' HB3' ' B' ' 662' ' ' ALA . 9.6 t70 -61.91 -29.88 70.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.944 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.436 ' O ' HG21 ' B' ' 663' ' ' THR . . . -53.92 -91.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.405 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 50.2 p -50.14 -24.52 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.577 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -53.31 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.35 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.436 HG21 ' O ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -48.1 -23.76 0.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 10.4 tp10 -67.47 -49.56 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 110.299 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.539 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.5 tm? -78.68 -25.09 44.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -73.68 -58.2 3.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.482 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -57.57 -42.69 83.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.482 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -58.74 -46.3 87.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.941 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.539 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.7 OUTLIER -58.6 -37.94 76.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . 0.534 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.5 mm100 -63.41 -52.95 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . 0.424 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 6.4 t30 -70.75 -25.4 62.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.5 ' CD2' HD13 ' B' ' 676' ' ' ILE . 1.2 tm? -76.24 -43.19 43.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.484 ' HB1' ' CG2' ' B' ' 622' ' ' VAL . . . -82.39 -17.02 46.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . 0.534 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -71.63 -26.42 62.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.986 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.55 HG23 ' CB ' ' A' ' 49' ' ' ALA . 19.4 m -105.94 -9.92 16.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.396 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.554 ' O ' ' N ' ' B' ' 679' ' ' ALA . 11.3 mt -97.22 -51.48 10.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 29.6 t -41.49 -29.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 179.954 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.429 ' OE2' ' O ' ' B' ' 675' ' ' THR . 7.9 pt-20 -69.24 -40.92 77.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.06 -47.31 86.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.96 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.52 -38.79 90.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 110.382 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.417 ' O ' ' N ' ' A' ' 14' ' ' ALA . 40.8 mt -70.26 -44.68 67.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.03 -28.95 69.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.81 -38.87 92.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -95.01 -42.66 8.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -55.03 -49.77 70.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.57 -41.62 42.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.443 1.089 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -72.34 -30.94 65.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.549 ' O ' ' N ' ' A' ' 20' ' ' ILE . 89.3 t80 -74.53 -53.95 8.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 111.042 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -40.51 -36.64 0.6 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.13 -39.67 75.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 17' ' ' PHE . 14.8 mt -65.14 -42.35 94.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 5.1 t -61.76 -45.66 92.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.025 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -65.07 -51.66 48.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.551 1.157 . . . . 0.0 111.011 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.437 ' CB ' HD22 ' B' ' 628' ' ' LEU . 5.7 m-20 -60.18 -49.76 76.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.485 HD11 ' CB ' ' B' ' 628' ' ' LEU . 17.6 tp -50.85 -45.39 59.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.4 -43.04 91.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.409 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -52.26 -53.97 37.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -58.89 -46.44 87.85 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.303 179.977 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.484 HD12 ' CD2' ' B' ' 665' ' ' LEU . 44.1 mt -53.26 -40.24 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -66.21 -41.01 90.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.439 ' O ' ' HB ' ' A' ' 34' ' ' THR . 59.7 mm-40 -54.46 -50.93 66.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.496 HG12 ' CD1' ' B' ' 618' ' ' ILE . 47.1 t -62.4 -56.43 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.237 -179.96 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -46.88 -38.02 9.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.137 . . . . 0.0 110.323 -179.945 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -54.03 5.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.96 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.502 HG22 ' CB ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.0 -45.04 67.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 110.363 -179.928 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.426 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -51.95 -34.67 43.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.81 -47.72 18.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.991 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 37' ' ' SER . . . . . 0.411 ' O ' HG13 ' B' ' 611' ' ' ILE . 47.5 m -67.34 -33.4 75.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.998 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.459 ' O ' ' NE1' ' A' ' 42' ' ' TRP . 0.3 OUTLIER -65.14 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.478 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -51.41 -22.32 2.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.24 1.95 83.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.43 1.082 . . . . 0.0 110.957 -179.947 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.641 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -145.22 101.02 3.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 0.753 . . . . 0.0 110.323 -179.967 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.652 ' CD1' ' HA3' ' A' ' 47' ' ' GLY . 56.4 m95 . . . . . 0 C--N 1.326 -0.455 0 N-CA-C 107.933 -1.136 . . . . 0.0 107.933 -179.976 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.65 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.652 ' HA3' ' CD1' ' A' ' 42' ' ' TRP . . . -73.48 -66.72 1.95 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.563 1.164 . . . . 0.0 111.02 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 51.6 p -50.14 -26.3 4.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 0.794 . . . . 0.0 110.394 179.981 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.526 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -77.9 -47.16 19.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.161 . . . . 0.0 109.354 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.474 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -77.57 -59.97 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.562 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.3 OUTLIER -42.7 -32.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.938 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.408 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -73.86 -44.31 55.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -62.87 -57.11 11.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.512 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.2 OUTLIER -53.92 -37.35 33.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 179.95 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.483 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 2.2 t -59.82 -55.12 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.428 ' N ' ' HD2' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -61.9 -50.42 72.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.336 179.949 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.531 ' CD1' ' HG ' ' B' ' 669' ' ' LEU . 0.7 OUTLIER -55.12 -42.93 73.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 7.0 mm-40 -55.0 -58.48 7.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 -179.966 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.469 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.7 mm-40 -55.19 -27.99 49.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.944 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.46 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.53 -27.6 29.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.555 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.04 -59.58 4.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.957 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.61 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -54.51 -51.23 65.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . 0.453 ' CG ' HG23 ' B' ' 661' ' ' THR . 0.7 OUTLIER -54.04 -34.56 60.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.247 -179.981 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.515 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.75 -36.84 59.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.313 179.972 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.555 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.17 -39.29 75.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -63.24 -50.59 69.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.453 ' OE2' ' CB ' ' B' ' 657' ' ' LYS . 2.8 tp10 -72.11 -29.35 63.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.552 HD11 ' CZ3' ' B' ' 658' ' ' TRP . 10.6 tp -75.56 -36.62 60.35 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.087 . . . . 0.0 109.348 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.413 ' O ' ' OG ' ' A' ' 72' ' ' SER . 24.9 t70 -77.87 -51.17 10.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.7 pt-20 -50.22 -46.97 55.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.502 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 70.8 mt -59.87 -45.56 94.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.946 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.413 ' OG ' ' O ' ' A' ' 69' ' ' ASP . 87.8 p -66.17 -22.53 66.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 109.99 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.472 ' HA ' ' HD3' ' A' ' 76' ' ' ARG . 1.3 m -91.81 -23.12 19.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.417 ' N ' ' O ' ' A' ' 70' ' ' GLU . 8.5 m-80 -66.1 -22.91 66.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.429 HG23 ' CG1' ' A' ' 80' ' ' VAL . 16.6 mm -67.41 -57.58 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.472 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -51.82 -30.9 25.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.99 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -76.24 -16.68 59.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 -179.963 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . 0.431 ' CB ' ' O ' ' B' ' 642' ' ' ALA . . . -78.54 -16.68 57.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.49 13.47 11.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.966 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.429 ' CG1' HG23 ' A' ' 75' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.515 0.773 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.416 HG13 ' CB ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -76.69 -57.2 3.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.33 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -75.66 -17.62 59.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.502 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -49.47 -51.3 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.523 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -53.32 -53.4 51.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.952 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.28 -30.17 37.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -73.72 -36.71 65.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.496 ' CD1' HG12 ' A' ' 31' ' ' VAL . 27.6 mm -62.92 -46.75 95.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -54.54 -57.46 11.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . 0.406 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -60.87 -39.29 96.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.487 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 9.5 m120 -69.05 -30.25 68.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.477 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 24.4 t -66.81 -55.17 19.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 22.1 p -64.11 -32.67 74.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.444 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 70.2 m -54.36 -44.76 72.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.465 ' HA ' ' CD1' ' A' ' 24' ' ' LEU . 0.5 OUTLIER -69.94 -32.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.966 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.5 t-160 -63.87 -47.76 79.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 109.624 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 2.1 m -76.06 -34.67 59.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.987 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.524 ' O ' ' CG2' ' A' ' 20' ' ' ILE . 1.6 mt -59.73 -46.39 89.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.511 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -67.37 -33.98 76.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -32.49 74.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.422 ' C ' HD12 ' A' ' 20' ' ' ILE . 45.5 mm-40 -78.31 -38.67 41.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.42 -38.11 45.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.975 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.635 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -51.5 -33.33 31.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.41 ' O ' ' NZ ' ' B' ' 638' ' ' LYS . 12.6 mt-30 -71.2 -30.13 66.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.965 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.474 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -83.61 -18.93 36.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.998 -179.947 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -52.54 62.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -69.83 -34.89 74.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 0.0 110.413 179.957 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.474 ' NZ ' ' HB2' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -74.46 -26.31 59.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.987 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.554 ' O ' ' N ' ' B' ' 642' ' ' ALA . 33.1 mt -94.42 -13.64 26.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.559 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -45.89 -35.34 4.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.403 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.54 -31.59 69.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -62.3 -19.51 63.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.248 -179.936 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.504 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 15.1 m-90 -92.7 -39.53 11.22 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.63 68.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.403 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 74.18 139.69 0.54 Allowed Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.957 -0.857 . . . . 0.0 110.957 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.3 p -70.09 159.09 34.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.757 . . . . 0.0 109.989 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.68 6.16 48.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 648' ' ' SER . . . . . 0.434 ' O ' ' CG ' ' B' ' 652' ' ' GLN . 34.4 p -78.17 150.31 33.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.021 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . 0.46 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 12.8 pt-20 -52.22 -51.01 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.66 -71.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.559 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 11.3 t80 -48.76 -36.61 16.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . 0.46 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.7 mm-40 -55.95 -54.59 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.52 -24.2 38.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.133 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.504 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 25.5 t -80.61 -46.4 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.557 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.31 -46.11 55.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.338 179.958 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.435 ' O ' ' N ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.73 -36.16 82.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.983 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . 0.453 ' CB ' ' OE2' ' A' ' 67' ' ' GLU . 25.1 mttt -66.62 -34.99 79.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.635 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 66.4 t-105 -67.72 -56.65 8.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 107.981 -179.949 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.478 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.83 -29.18 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.971 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.468 ' O ' HG21 ' B' ' 663' ' ' THR . . . -54.06 -89.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 661' ' ' THR . . . . . 0.453 HG23 ' CG ' ' A' ' 63' ' ' LYS . 67.6 p -50.43 -25.35 3.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.554 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -56.74 -85.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.484 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.4 OUTLIER -42.45 -33.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.435 179.976 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.46 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 23.3 tp10 -56.7 -49.07 76.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.484 ' CD2' HD12 ' A' ' 28' ' ' ILE . 3.7 tp -79.68 -37.49 35.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -55.9 -38.64 70.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.484 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -75.88 -48.06 22.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 -179.938 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.506 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -56.65 -46.35 81.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.531 ' HG ' ' CD1' ' A' ' 57' ' ' PHE . 0.9 OUTLIER -60.43 -47.78 84.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.985 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -52.94 63.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -60.54 -28.67 68.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.512 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 0.4 OUTLIER -71.17 -54.82 9.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.257 -179.997 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.424 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -64.1 -22.57 66.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.263 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -69.74 -32.66 71.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.984 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.526 HG23 ' CB ' ' A' ' 49' ' ' ALA . 87.6 m -106.84 -7.63 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 -179.987 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 679' ' ' ALA . 4.1 mt -97.98 -53.28 8.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.424 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 14.6 t -45.11 -29.02 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.44 ' HG2' ' O ' ' B' ' 675' ' ' THR . 16.8 pt-20 -66.29 -24.84 66.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.263 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 028 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.403 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -52.98 -47.08 68.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.456 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -68.8 -52.12 33.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 14' ' ' ALA . 53.2 mt -53.11 -55.51 23.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' N ' HG22 ' A' ' 80' ' ' VAL . . . -54.42 -28.45 43.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.403 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.3 -30.65 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.311 -179.969 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.496 ' HG2' ' CD ' ' B' ' 638' ' ' LYS . 2.4 mp0 -94.29 -49.58 5.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.308 179.961 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.551 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.5 -35.59 53.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -69.15 -39.77 83.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . 0.483 ' OD1' ' HA ' ' A' ' 13' ' ' GLU . 0.2 OUTLIER -76.27 -26.48 55.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.558 ' O ' ' N ' ' A' ' 20' ' ' ILE . 92.1 t80 -72.27 -54.62 9.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -38.4 -35.74 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.8 -44.32 81.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 20' ' ' ILE . . . . . 0.558 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.5 mt -64.44 -48.11 86.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 21' ' ' SER . . . . . 0.401 ' O ' HD22 ' A' ' 68' ' ' LEU . 59.4 p -57.96 -54.87 42.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 179.993 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.87 -58.84 12.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 110.969 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 23' ' ' ASP . . . . . 0.461 ' CB ' HD22 ' B' ' 628' ' ' LEU . 3.2 m-20 -52.24 -48.61 65.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.478 HD11 ' CB ' ' B' ' 628' ' ' LEU . 15.1 tp -52.09 -39.53 59.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.451 ' CG ' ' NZ ' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -72.73 -37.58 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.22 -42.51 91.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.453 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.503 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 37.0 mm-40 -71.47 -43.41 66.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 28' ' ' ILE . . . . . 0.418 ' CG2' ' HB3' ' A' ' 61' ' ' ALA . 45.4 mt -58.83 -42.71 86.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.355 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.33 -39.46 85.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 30' ' ' GLN . . . . . 0.4 ' O ' ' HB ' ' A' ' 34' ' ' THR . 7.5 mt-30 -56.22 -44.7 79.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 110.297 179.963 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.497 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 32.1 t -65.84 -51.2 64.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.75 -42.1 16.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 110.298 179.943 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.05 -51.91 9.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 109.975 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.416 ' CG2' ' O ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.04 -44.22 67.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.502 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -53.12 -24.47 10.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.345 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.62 -53.4 32.73 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 70.5 m -61.96 -22.29 65.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.524 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.9 OUTLIER -79.46 -68.86 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.52 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -49.98 -31.37 12.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 -180.0 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -80.38 1.5 81.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 41' ' ' GLN . . . . . 0.581 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.1 OUTLIER -145.71 105.59 4.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.794 . . . . 0.0 110.257 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 42' ' ' TRP . . . . . 0.634 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 54.6 m95 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 107.967 179.984 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.6 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.634 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.55 -70.92 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.002 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.9 OUTLIER -56.97 -37.19 71.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 0.731 . . . . 0.0 110.376 -179.983 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.448 ' HB3' ' CG2' ' B' ' 675' ' ' THR . . . -55.26 -49.2 72.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.353 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 50' ' ' ALA . . . . . 0.492 ' O ' ' N ' ' A' ' 53' ' ' ALA . . . -78.05 -55.24 5.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.533 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 2.0 tp60 -45.79 -49.93 14.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.995 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 52' ' ' ALA . . . . . 0.515 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -66.06 -23.42 66.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 53' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -78.23 -51.33 10.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 54' ' ' VAL . . . . . 0.476 HG13 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -64.77 -42.92 96.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.258 -179.965 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.541 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.5 OUTLIER -56.13 -52.29 52.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . 0.541 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 3.5 mtt180 -63.54 -45.42 90.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 57' ' ' PHE . . . . . 0.521 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -61.88 -36.82 82.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.991 -179.993 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 58' ' ' GLN . . . . . 0.497 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -61.28 -57.97 10.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 59' ' ' GLU . . . . . 0.475 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 3.3 mm-40 -54.97 -28.14 49.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.298 179.951 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.2 -28.49 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . 0.452 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.74 -58.01 9.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 62' ' ' ASN . . . . . 0.748 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -50.76 -49.89 57.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 179.986 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.8 mtpp -49.58 -39.31 34.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 64' ' ' GLN . . . . . 0.418 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.99 -40.64 68.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.451 ' NZ ' ' CG ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -57.73 -34.93 70.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 5.3 tm0? -71.69 -55.65 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.355 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 67' ' ' GLU . . . . . 0.458 ' O ' ' HB ' ' A' ' 71' ' ' ILE . 0.2 OUTLIER -57.38 -29.12 63.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -179.977 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 68' ' ' LEU . . . . . 0.513 HD13 ' CZ3' ' B' ' 658' ' ' TRP . 1.2 mp -70.15 -57.84 4.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 69' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.3 t70 -62.43 -52.82 62.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.513 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -46.9 -46.56 21.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.545 ' CG2' ' CZ ' ' A' ' 17' ' ' PHE . 21.0 mt -72.76 -42.1 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 72' ' ' SER . . . . . 0.405 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 4.6 p -62.22 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 73' ' ' THR . . . . . 0.433 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.67 -31.07 15.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.967 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.481 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.9 m-80 -48.93 -32.0 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.5 ' O ' ' CG1' ' A' ' 80' ' ' VAL . 5.6 mm -71.95 -47.1 57.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mpt_? -54.25 -43.1 70.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 110.268 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -74.52 -20.64 59.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.958 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -63.17 -24.11 67.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.15 20.06 6.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.412 1.07 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 80' ' ' VAL . . . . . 0.5 ' CG1' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.445 0.732 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 611' ' ' ILE . . . . . 0.524 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -60.21 -36.83 78.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.51 -18.2 36.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 614' ' ' ALA . . . . . 0.416 ' O ' ' CG2' ' A' ' 34' ' ' THR . . . -60.62 -48.56 81.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 615' ' ' ALA . . . . . 0.47 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -59.84 -48.66 80.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -35.03 53.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 110.017 179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 617' ' ' ALA . . . . . 0.407 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -69.4 -44.92 70.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 618' ' ' ILE . . . . . 0.494 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 49.2 mm -54.29 -44.64 66.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -56.35 -63.4 1.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.53 -33.64 62.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.501 1.126 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 621' ' ' ASN . . . . . 0.497 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 18.7 m120 -74.75 -31.98 61.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 622' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 21.1 t -64.95 -55.94 18.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 23.5 p -64.58 -32.37 74.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 624' ' ' SER . . . . . 0.49 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -55.1 -42.75 73.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.01 179.959 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 625' ' ' ILE . . . . . 0.464 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.7 OUTLIER -73.25 -35.3 46.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -61.3 -46.85 88.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.1 m -76.84 -37.81 54.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 628' ' ' LEU . . . . . 0.503 ' CD1' ' HG3' ' A' ' 27' ' ' GLN . 1.5 mt -55.98 -48.72 75.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 629' ' ' LEU . . . . . 0.519 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -65.47 -35.03 79.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 24.5 t0 -64.3 -34.1 77.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 631' ' ' GLU . . . . . 0.426 ' C ' HD12 ' A' ' 20' ' ' ILE . 40.4 mm-40 -77.06 -37.98 53.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.967 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.47 -38.03 45.6 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.981 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 633' ' ' LYS . . . . . 0.628 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -53.97 -36.48 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 0.773 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 634' ' ' GLN . . . . . 0.432 ' O ' HG21 ' B' ' 637' ' ' THR . 59.1 mt-30 -70.43 -19.2 63.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 635' ' ' SER . . . . . 0.659 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.2 OUTLIER -90.94 -27.96 18.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 179.969 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 636' ' ' LEU . . . . . 0.479 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.9 OUTLIER -53.96 -42.83 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 637' ' ' THR . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -69.61 -64.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.133 . . . . 0.0 110.389 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 638' ' ' LYS . . . . . 0.659 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 2.8 pttt -53.08 -21.38 4.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 639' ' ' LEU . . . . . 0.559 ' HB2' ' O ' ' B' ' 635' ' ' SER . 76.1 mt -96.81 -20.23 18.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 640' ' ' ALA . . . . . 0.563 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -46.33 -39.87 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 641' ' ' ALA . . . . . 0.438 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -54.27 -32.32 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 642' ' ' ALA . . . . . 0.496 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -60.57 -18.59 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 643' ' ' TRP . . . . . 0.503 ' CD1' HG22 ' B' ' 654' ' ' VAL . 18.4 m-90 -95.57 -12.73 25.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 108.003 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 129.57 -7.3 6.22 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 645' ' ' GLY . . . . . 0.438 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 154.65 -173.14 33.1 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 2.4 p -116.15 68.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 0.748 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 172.34 -31.59 0.12 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.0 145.2 13.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.025 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -49.59 -37.27 26.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.43 -72.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 651' ' ' TYR . . . . . 0.563 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 4.6 t80 -51.89 -35.33 44.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 111.021 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -58.05 -53.9 53.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.86 -23.91 39.6 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.495 1.122 . . . . 0.0 111.034 179.981 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 654' ' ' VAL . . . . . 0.503 HG22 ' CD1' ' B' ' 643' ' ' TRP . 25.8 t -80.06 -46.9 21.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 655' ' ' GLN . . . . . 0.489 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.23 -46.74 54.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.287 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 656' ' ' GLN . . . . . 0.503 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.71 -36.72 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.306 179.984 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -67.35 -33.44 75.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 658' ' ' TRP . . . . . 0.628 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 65.9 t-105 -72.13 -56.28 5.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 108.036 179.986 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 659' ' ' ASP . . . . . 0.468 ' CA ' ' HB3' ' B' ' 662' ' ' ALA . 4.4 t0 -63.53 -30.49 71.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 179.959 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 660' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.3 -90.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 68.6 p -50.05 -24.9 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.405 179.979 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 662' ' ' ALA . . . . . 0.562 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -53.87 -84.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 663' ' ' THR . . . . . 0.485 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.0 OUTLIER -44.63 -30.5 0.93 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.415 179.945 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.7 tp10 -60.38 -50.02 75.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 665' ' ' LEU . . . . . 0.47 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.2 tm? -78.32 -33.69 49.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -62.23 -48.23 80.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 667' ' ' ASN . . . . . 0.485 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.1 m-20 -64.79 -51.87 59.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 668' ' ' ALA . . . . . 0.521 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.96 -38.3 49.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 669' ' ' LEU . . . . . 0.482 ' CD2' HG21 ' B' ' 622' ' ' VAL . 1.7 mt -66.54 -44.88 81.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.67 -52.44 63.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -60.96 -28.31 68.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 672' ' ' LEU . . . . . 0.491 ' CD1' HD13 ' B' ' 676' ' ' ILE . 1.6 tp -74.95 -50.88 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 673' ' ' ALA . . . . . 0.456 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -68.76 -18.77 64.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.942 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.9 mtm180 -71.23 -33.35 69.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 675' ' ' THR . . . . . 0.503 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 84.9 m -106.3 -9.35 16.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 -179.969 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 676' ' ' ILE . . . . . 0.526 ' O ' ' N ' ' B' ' 679' ' ' ALA . 6.2 mt -96.29 -55.15 6.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 677' ' ' SER . . . . . 0.456 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 35.5 t -44.57 -29.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.989 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 678' ' ' GLU . . . . . 0.503 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -64.42 -29.35 70.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 679' ' ' ALA . . . . . 0.526 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -92.67 -62.81 1.32 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 110.279 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.452 ' CG ' ' CG ' ' A' ' 6' ' ' ASP . 20.2 mmt -145.76 177.32 8.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.453 ' HG2' ' H ' ' A' ' 5' ' ' THR . 0.0 OUTLIER -101.17 -70.52 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.937 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.527 ' O ' ' C ' ' A' ' 6' ' ' ASP . 0.0 OUTLIER -119.38 -3.44 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.414 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.527 ' C ' ' O ' ' A' ' 5' ' ' THR . 1.0 OUTLIER -29.78 124.19 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -45.68 -25.91 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.42 ' N ' ' C ' ' A' ' 6' ' ' ASP . . . -68.57 -47.63 66.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.2 t -68.83 -50.21 51.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 110.4 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.482 ' CB ' HG23 ' A' ' 80' ' ' VAL . 35.0 mt -53.63 -54.26 40.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.49 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -55.48 -36.74 66.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -65.84 -34.1 77.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -89.15 -39.29 13.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.475 ' N ' HD22 ' B' ' 639' ' ' LEU . . . -61.69 -53.42 56.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -52.85 -35.05 46.47 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -77.45 -30.17 53.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 0.764 . . . . 0.0 109.252 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.574 ' O ' ' N ' ' A' ' 20' ' ' ILE . 85.5 t80 -72.63 -54.66 8.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.4 OUTLIER -38.14 -37.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.53 -42.87 82.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.574 ' N ' ' O ' ' A' ' 17' ' ' PHE . 20.1 mt -65.6 -46.0 90.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.55 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.5 m -60.42 -50.67 72.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.8 -55.96 27.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -55.43 -50.58 69.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.505 HD23 ' CD2' ' B' ' 629' ' ' LEU . 12.3 tp -51.58 -45.05 62.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.2 ttpt -67.57 -39.23 84.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.94 -44.5 94.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.403 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.504 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 39.9 mm-40 -67.24 -44.46 79.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.285 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.472 ' CG2' ' HE2' ' A' ' 65' ' ' LYS . 8.0 mt -57.47 -54.18 34.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -38.69 69.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.407 ' O ' ' HB ' ' A' ' 34' ' ' THR . 14.5 mt-30 -57.58 -45.57 85.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.261 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.479 HG12 ' CD1' ' B' ' 618' ' ' ILE . 26.0 t -66.99 -50.53 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 44.3 mt-10 -50.41 -41.56 52.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -77.2 -51.59 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.004 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.485 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.58 -46.59 70.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.397 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.45 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.93 -31.66 41.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.67 -41.61 26.94 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.501 1.126 . . . . 0.0 111.007 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.406 ' O ' HG13 ' B' ' 611' ' ' ILE . 3.5 m -71.25 -32.91 69.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.742 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.512 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.4 mm? -66.63 -61.24 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.45 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -56.08 -16.05 4.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 110.332 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.94 1.2 80.31 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.46 1.1 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.617 ' OE1' ' CH2' ' B' ' 606' ' ' TRP . 19.5 tt0 -156.22 114.09 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.584 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 61.1 m95 -164.91 169.17 16.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -144.34 74.99 1.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 60.1 146.01 0.01 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 66.66 -81.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.514 ' CB ' ' SD ' ' B' ' 683' ' ' MET . . . -49.88 -27.74 5.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.579 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -70.06 -66.57 2.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 30.0 p -63.36 -39.33 94.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 110.376 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.488 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -56.34 -49.74 73.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.436 ' N ' HG23 ' B' ' 675' ' ' THR . . . -76.64 -60.78 2.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -39.41 -45.88 1.56 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.99 62.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.472 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.18 -28.84 43.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.511 ' O ' ' CG ' ' A' ' 58' ' ' GLN . 20.7 t -74.29 -37.34 45.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.5 t -65.98 -54.61 25.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.2 mtt-85 -55.44 -51.83 65.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 110.267 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.512 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 1.5 t80 -60.77 -45.66 93.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.537 1.148 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.511 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 7.3 mm-40 -55.46 -57.38 12.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -55.98 -28.31 56.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -81.83 -29.19 32.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.472 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -55.49 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.533 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.8 OUTLIER -63.18 -48.53 77.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.932 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -49.4 -44.42 45.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.459 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -71.09 -46.03 62.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.256 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.472 ' HE2' ' CG2' ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.68 -30.96 57.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.4 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -73.14 -54.58 8.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.433 ' CD ' ' CD ' ' A' ' 70' ' ' GLU . 56.0 mm-40 -63.24 -21.57 66.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.55 ' HG ' ' CB ' ' A' ' 21' ' ' SER . 3.2 tp -71.51 -59.81 2.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.2 -52.02 65.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.5 pt-20 -47.67 -47.98 29.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.251 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.573 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 95.8 mt -70.82 -41.38 77.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.1 p -62.88 -26.8 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.462 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.3 m -91.97 -29.54 16.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.409 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.457 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.6 m-80 -50.89 -30.76 15.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.467 HG22 ' CB ' ' A' ' 14' ' ' ALA . 7.4 mm -72.58 -41.72 63.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.64 -41.59 81.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.9 mm-40 -73.48 -22.3 60.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.487 ' CB ' ' HB2' ' B' ' 642' ' ' ALA . . . -62.5 -24.25 67.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.37 18.73 6.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.49 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.4 t -97.75 89.91 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 109.337 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -135.64 4.84 3.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.538 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.5 p90 -146.27 100.22 3.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.963 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.1 -54.57 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 8.2 ptt180 -88.17 17.98 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.321 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.24 57.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -111.33 42.91 1.58 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -84.21 9.67 12.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 110.312 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -53.89 -47.19 71.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -95.18 21.93 7.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 18.9 tp60 -83.16 -60.38 2.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.316 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -54.02 -21.89 9.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.361 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -57.73 -75.4 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 3.8 pp -56.69 -36.73 69.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.1 p -44.21 -49.22 9.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.001 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -55.06 -43.34 73.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -90.66 13.67 15.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 110.279 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.3 tmt? -103.4 87.84 2.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 111.006 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -174.3 -124.54 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 12.4 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 111.003 179.997 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.445 0.164 . . . . 0.0 110.976 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 4.3 t -47.0 -29.46 2.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 110.415 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -151.52 119.67 6.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' B' ' 605' ' ' GLN . 12.1 pm0 -85.17 3.71 37.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.257 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' B' ' 604' ' ' GLN . 9.5 mt-30 -38.58 -42.06 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 110.346 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.617 ' CH2' ' OE1' ' A' ' 41' ' ' GLN . 35.7 p-90 -173.42 105.93 0.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -79.79 141.25 36.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.349 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 31.9 t80 -53.56 -47.45 70.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.2 -7.06 38.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.496 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -97.1 -60.92 0.95 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.476 HG22 ' CZ3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -57.24 -27.99 29.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.761 . . . . 0.0 109.32 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -65.58 -55.87 15.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.24 -16.41 56.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.496 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -48.75 -53.02 20.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.351 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.471 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -55.2 -53.85 50.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.72 -30.96 35.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.036 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.411 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -72.42 -38.78 68.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.504 HG22 ' CD2' ' B' ' 672' ' ' LEU . 34.3 mm -60.55 -44.01 95.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -56.34 -57.93 10.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 110.307 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -59.05 -35.62 84.69 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.467 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 16.7 m120 -73.89 -32.19 63.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.777 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.476 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 25.6 t -64.49 -55.08 23.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.3 p -60.86 -37.46 82.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.358 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.504 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.99 -46.73 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.009 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.471 HD11 ' CD1' ' B' ' 669' ' ' LEU . 1.0 OUTLIER -72.93 -29.93 30.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.8 t-160 -60.11 -46.73 88.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.587 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 26.9 m -81.48 -47.67 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.474 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.0 OUTLIER -42.85 -54.69 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.505 ' CD2' HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -51.99 -44.39 64.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.4 t70 -66.36 -27.24 67.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.427 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.4 mm-40 -74.59 -48.35 27.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.429 ' N ' HG23 ' A' ' 20' ' ' ILE . . . -70.49 -36.4 68.74 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.675 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.3 tptt -51.71 -36.42 46.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.759 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.475 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 41.1 mt-30 -67.14 -37.01 83.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.473 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.6 OUTLIER -75.53 -19.83 59.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.475 ' CD1' HG11 ' B' ' 654' ' ' VAL . 0.8 OUTLIER -62.84 -52.39 63.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -71.66 -30.19 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.475 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 16.0 mtpp -78.29 -24.15 46.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.553 ' O ' ' N ' ' B' ' 642' ' ' ALA . 18.7 mt -98.6 -12.69 20.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.569 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -39.46 6.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.473 ' CB ' ' HB ' ' A' ' 5' ' ' THR . . . -56.9 -30.09 63.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.553 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -65.87 -19.73 65.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.458 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 15.9 m-90 -94.79 9.07 40.48 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 82.97 57.88 2.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 111.03 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 96.64 161.72 32.38 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 2.9 p -97.23 -17.67 19.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.001 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.73 18.59 56.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.16 144.17 29.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 0.723 . . . . 0.0 110.061 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . 0.417 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 20.8 pt-20 -60.34 -26.47 66.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.113 . . . . 0.0 110.283 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.53 -67.67 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.569 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -52.95 -32.67 47.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.462 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 4.5 mt-30 -57.73 -56.35 23.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.454 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -54.5 -24.45 31.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.475 HG11 ' CD1' ' B' ' 636' ' ' LEU . 40.7 t -80.17 -39.68 19.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.284 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.502 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -59.08 -55.03 40.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.462 ' CD ' ' O ' ' B' ' 652' ' ' GLN . 2.2 pm0 -63.17 -38.34 90.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -66.73 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.675 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 39.5 t-105 -75.68 -55.43 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 108.022 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.477 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 9.0 t70 -64.28 -28.93 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.45 ' O ' HG21 ' B' ' 663' ' ' THR . . . -53.23 -89.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 52.1 p -50.88 -25.87 5.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.401 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -53.94 -83.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.467 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.6 -29.72 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -61.6 -47.1 86.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.498 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.4 tm? -80.53 -29.24 37.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . 0.423 ' O ' ' NE2' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -67.19 -46.49 73.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' B' ' 663' ' ' THR . 84.8 m-20 -66.88 -48.74 67.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.512 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -54.86 -34.53 63.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.498 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 2.0 mt -70.14 -42.79 72.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.482 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 6.9 mt-30 -65.5 -49.73 67.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.8 t30 -65.41 -27.93 68.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.504 ' CD2' HG22 ' B' ' 618' ' ' ILE . 0.2 OUTLIER -75.13 -49.49 19.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . . . . . . . . . . . -71.24 -16.99 62.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -72.79 -31.94 65.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.506 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 40.9 m -106.88 -10.46 16.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.411 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.471 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 6.0 mt -93.8 -55.18 6.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.418 ' O ' ' HB2' ' B' ' 681' ' ' GLN . 43.5 t -43.66 -36.83 2.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 110.008 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -57.41 -21.01 33.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 110.32 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.06 -62.55 0.9 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -95.97 4.91 65.84 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.515 1.134 . . . . 0.0 111.007 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.418 ' HB2' ' O ' ' B' ' 677' ' ' SER . 1.3 tp60 -103.86 -68.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.776 . . . . 0.0 110.247 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.48 ' CB ' ' HA ' ' B' ' 690' ' ' VAL . . . -99.15 -63.67 1.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.514 ' SD ' ' CB ' ' A' ' 46' ' ' ALA . 3.0 tpt -35.27 -41.91 0.18 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -73.18 -50.32 23.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.46 ' N ' ' O ' ' B' ' 682' ' ' ALA . 20.3 m -39.31 -79.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.6 t -172.25 161.54 5.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -67.43 145.86 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 81.62 -7.67 61.24 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.119 . . . . 0.0 110.998 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -104.58 7.81 35.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.48 ' HA ' ' CB ' ' B' ' 682' ' ' ALA . 2.6 t -77.19 152.23 5.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 691' ' ' THR . . . . . 0.567 ' HA ' ' CD2' ' B' ' 694' ' ' PHE . 2.1 t -38.62 -39.09 0.45 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.432 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -38.44 -41.4 1.12 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 3.2 mtt -105.33 -53.98 2.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 0.795 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.598 ' C ' ' CD1' ' B' ' 694' ' ' PHE . 0.0 OUTLIER -71.33 130.88 42.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 21.1 mm-40 -119.88 -71.92 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.269 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -115.13 163.98 14.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.09 -11.92 25.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.468 ' CG2' ' HB1' ' B' ' 641' ' ' ALA . 24.2 p -117.93 -4.35 11.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.406 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.3 OUTLIER -38.67 139.58 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -60.13 -20.54 58.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.35 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.442 ' O ' ' HB3' ' A' ' 12' ' ' GLN . . . -70.47 -48.33 56.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -68.26 -44.27 75.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 14' ' ' ALA . 19.1 mt -59.85 -51.81 68.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.474 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -58.47 -48.47 80.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.442 ' HB3' ' O ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -55.95 -43.9 77.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.438 ' OE1' ' CE ' ' B' ' 638' ' ' LYS . 61.8 mm-40 -75.49 -38.53 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -63.65 -52.23 61.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.15 -31.89 12.25 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 0.0 111.059 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -82.33 -32.13 29.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.529 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 92.7 t80 -75.37 -56.24 4.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' PHE . 2.8 mt-10 -38.14 -32.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.246 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -72.47 -47.27 50.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.526 ' N ' ' O ' ' A' ' 17' ' ' PHE . 27.1 mt -57.02 -44.65 83.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 47.6 t -61.73 -50.78 71.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.172 . . . . 0.0 109.987 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.43 -48.76 67.91 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.442 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -64.08 -44.35 92.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 0.749 . . . . 0.0 109.278 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.504 HD12 ' CD2' ' B' ' 629' ' ' LEU . 4.6 mt -50.61 -38.68 47.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.504 ' CD ' ' HG3' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -73.21 -38.01 66.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.927 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.435 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.5 m -57.55 -44.21 85.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.566 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -68.85 -50.51 49.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.458 ' CG2' ' HE2' ' A' ' 65' ' ' LYS . 69.1 mt -51.91 -57.66 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.337 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -54.0 -41.94 68.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.35 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.511 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -53.93 -50.66 65.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.487 HG11 ' CD1' ' B' ' 618' ' ' ILE . 22.8 t -63.88 -55.88 19.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -46.92 -41.22 15.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.78 -55.71 5.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.015 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.499 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.35 -47.96 68.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.448 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.409 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.08 -25.47 8.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.17 -50.65 16.11 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.5 ' HB3' ' CB ' ' B' ' 611' ' ' ILE . 3.6 m -64.08 -39.39 93.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 0.77 . . . . 0.0 109.993 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.455 ' CD2' HG22 ' B' ' 676' ' ' ILE . 0.6 OUTLIER -60.0 -69.14 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.42 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -52.89 -19.12 2.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -86.04 0.48 87.59 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.604 ' OE1' ' CZ3' ' B' ' 606' ' ' TRP . 19.1 tt0 -157.11 117.69 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.79 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.587 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 74.4 m95 -164.3 140.57 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.988 -1.115 . . . . 0.0 107.988 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -86.08 -90.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.285 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . 0.439 ' O ' ' CB ' ' A' ' 45' ' ' ALA . . . -133.83 128.95 5.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.551 1.157 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.439 ' CB ' ' O ' ' A' ' 44' ' ' GLY . . . 80.46 -56.96 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.49 ' HB3' ' CE3' ' A' ' 42' ' ' TRP . . . -50.55 -29.77 11.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.587 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.85 -70.23 1.26 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.487 1.117 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.479 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -53.89 -27.72 32.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 0.78 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.481 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -69.77 -50.44 43.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 1.162 . . . . 0.0 109.317 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.542 ' N ' HG23 ' B' ' 675' ' ' THR . . . -78.23 -60.9 2.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.145 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.506 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER -39.46 -39.43 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.495 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.09 -52.23 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.56 -29.87 52.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.505 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 11.3 t -71.74 -55.19 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 51.9 t -49.36 -54.43 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -55.67 -51.44 67.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.321 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -58.6 -45.14 89.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.474 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.3 OUTLIER -56.65 -56.76 17.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.427 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 7.6 mm-40 -53.33 -30.27 38.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.475 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -79.74 -28.45 40.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.446 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.59 -42.36 78.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.484 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.7 OUTLIER -70.48 -45.99 64.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.428 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -53.65 -44.74 69.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.546 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.4 -34.63 70.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.504 ' HG3' ' CD ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -68.57 -31.81 71.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 40.3 tp60 -69.55 -54.0 16.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.447 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 7.3 mp0 -71.04 -26.44 63.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.546 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 18.3 tp -73.69 -44.1 57.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -72.13 -50.26 29.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.085 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.507 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -50.24 -47.02 55.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.529 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 74.7 mt -62.46 -52.23 62.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.2 m -55.95 -25.62 44.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.7 m -91.63 -27.44 18.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.396 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.421 ' N ' ' O ' ' A' ' 70' ' ' GLU . 5.0 m-80 -59.14 -23.32 62.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.433 HD11 ' CB ' ' B' ' 642' ' ' ALA . 10.5 mm -70.89 -53.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -52.52 -24.9 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -79.03 -25.81 43.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.401 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -65.84 -20.79 66.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.25 18.23 9.98 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.474 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 4.7 t -86.76 90.86 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -141.09 10.79 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.535 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.5 p90 -154.88 112.95 3.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 111.004 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.5 p -129.8 9.56 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.23 -16.18 42.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -100.09 50.95 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.416 ' C ' ' N ' ' A' ' 88' ' ' GLU . 12.3 t0 -121.58 43.32 2.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 90' ' ' GLN . 11.2 pt-20 -43.87 -25.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.416 ' N ' ' C ' ' A' ' 86' ' ' ASP . 0.4 OUTLIER -50.91 -27.63 7.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 110.339 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 2.2 pt20 -93.51 23.88 4.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.433 ' N ' ' O ' ' A' ' 87' ' ' GLU . 1.7 pp0? -58.66 -16.33 15.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -83.13 8.7 12.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.362 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 94' ' ' SER . . . -95.88 35.46 1.4 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.467 ' CD1' ' HB3' ' A' ' 96' ' ' GLN . 1.7 pt? -70.68 58.23 0.2 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 92' ' ' ALA . 10.3 m -43.31 -37.92 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.998 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -45.31 -64.55 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . 0.467 ' HB3' ' CD1' ' A' ' 93' ' ' LEU . 15.3 tm0? -63.83 -45.01 91.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.276 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -49.79 162.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 111.057 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -72.03 56.94 1.44 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 111.016 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 8.2 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 110.996 -179.974 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 CA-C-O 120.535 0.207 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 3.3 m -44.26 -49.05 9.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.412 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -135.64 113.1 10.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -60.59 -45.52 93.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 9.0 pt20 -38.71 -38.81 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.335 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.604 ' CZ3' ' OE1' ' A' ' 41' ' ' GLN . 56.7 p-90 -166.1 88.85 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 107.957 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 89.3 m-20 -46.97 112.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.414 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.9 OUTLIER -57.56 -46.24 84.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.974 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -67.36 -9.5 41.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.485 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -93.36 -59.47 1.22 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.538 HG22 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -64.58 -27.92 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.523 0.778 . . . . 0.0 109.357 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.414 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 33.4 tt0 -70.3 -50.66 37.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.73 -20.08 47.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -48.46 -52.12 23.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.508 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -53.84 -54.17 42.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.83 -29.3 26.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 110.004 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -73.61 -39.56 64.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.499 HD12 ' CG2' ' A' ' 34' ' ' THR . 36.4 mm -59.84 -43.38 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -55.67 -64.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.292 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.01 -32.67 42.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.466 ' CB ' HG21 ' A' ' 31' ' ' VAL . 8.0 m120 -76.02 -31.29 58.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 0.756 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.496 HG22 ' CB ' ' B' ' 673' ' ' ALA . 40.3 t -68.41 -55.44 16.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 77.2 p -57.51 -38.05 74.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.447 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.92 -54.9 24.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.492 HD12 ' CD1' ' B' ' 669' ' ' LEU . 0.9 OUTLIER -64.78 -29.29 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 10.9 t-160 -57.75 -52.55 64.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.596 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.4 m -79.14 -45.99 18.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 109.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.493 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 1.8 mt -42.17 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.504 ' CD2' HD12 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.77 -44.51 63.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.6 t70 -65.91 -27.3 68.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.153 . . . . 0.0 109.29 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.427 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.8 mt-10 -73.69 -51.81 15.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -66.75 -35.07 89.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.642 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.9 tptt -55.39 -32.5 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 0.779 . . . . 0.0 109.337 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -69.93 -26.42 64.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.329 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.463 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.89 -19.74 28.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.989 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -62.82 -51.5 66.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.66 -35.7 77.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 110.426 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.438 ' CE ' ' OE1' ' A' ' 13' ' ' GLU . 25.6 mtmm -75.27 -23.7 57.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.509 ' O ' ' N ' ' B' ' 642' ' ' ALA . 10.1 mt -102.6 -4.28 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.581 ' HB3' ' CE1' ' B' ' 651' ' ' TYR . . . -47.01 -40.43 14.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.492 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -58.59 -31.55 68.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.509 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -50.86 -20.49 1.32 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.591 ' CD1' HG22 ' B' ' 654' ' ' VAL . 17.2 m-90 -102.12 -27.14 13.08 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' B' ' 641' ' ' ALA . . . -175.73 -73.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.492 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 177.1 36.3 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.447 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 57.7 p 58.46 151.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 83.2 -13.19 46.61 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.74 143.52 27.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 109.978 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.54 -37.97 42.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -48.28 -75.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.338 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.581 ' CE1' ' HB3' ' B' ' 640' ' ' ALA . 2.3 t80 -50.23 -36.03 29.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -57.68 -53.11 61.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.334 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.403 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.11 -23.84 48.53 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.591 HG22 ' CD1' ' B' ' 643' ' ' TRP . 40.9 t -79.78 -45.4 23.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.78 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.482 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -49.48 -49.15 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.538 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 1.1 mp0 -62.48 -35.74 80.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.403 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 39.3 mtmt -67.64 -33.03 74.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.642 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 35.0 t-105 -73.17 -55.82 5.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 107.995 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.506 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.9 OUTLIER -64.24 -29.11 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.309 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.538 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -54.92 -89.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.427 ' CB ' ' HA ' ' A' ' 64' ' ' GLN . 71.8 p -49.74 -24.16 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.452 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.529 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -57.83 -83.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.506 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.45 -25.32 0.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.475 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 8.5 tp10 -65.9 -49.71 67.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.574 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.8 tm? -79.46 -24.27 42.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -73.19 -52.76 12.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.491 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -61.74 -40.86 96.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.491 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -60.69 -47.25 87.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.574 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.3 OUTLIER -57.77 -39.81 78.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.536 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 10.3 mm-40 -61.23 -53.21 59.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.1 t30 -69.82 -24.64 63.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.466 ' CD2' HG21 ' A' ' 54' ' ' VAL . 1.6 tm? -75.36 -43.28 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.496 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -81.31 -21.03 39.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.536 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 1.3 mmt-85 -67.46 -27.38 66.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.301 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.542 HG23 ' N ' ' A' ' 50' ' ' ALA . 43.3 m -105.77 -9.57 17.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 110.393 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.508 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 9.3 mt -98.43 -52.77 8.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 15.5 t -44.32 -29.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.493 ' HB2' ' CB ' ' B' ' 682' ' ' ALA . 14.7 pt-20 -62.26 -28.31 69.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.448 ' HB1' ' CB ' ' B' ' 615' ' ' ALA . . . -42.55 -27.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -42.32 -83.87 0.02 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.993 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.491 ' O ' ' N ' ' B' ' 684' ' ' ALA . 40.6 mt-30 -119.97 -35.83 3.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 0.747 . . . . 0.0 110.298 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.493 ' CB ' ' HB2' ' B' ' 678' ' ' GLU . . . -37.37 -66.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.107 . . . . 0.0 109.262 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.418 ' O ' ' SD ' ' B' ' 683' ' ' MET . 2.7 tmm? -39.31 -35.56 0.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 111.042 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.491 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -72.19 -47.23 52.23 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.48 ' N ' ' O ' ' B' ' 682' ' ' ALA . 42.3 m -39.03 -85.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.99 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 t -173.57 160.96 3.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.413 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -71.45 118.94 14.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.324 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 86.33 24.9 38.28 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.503 1.127 . . . . 0.0 111.029 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 22.2 t30 -81.06 -66.01 0.94 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 0.75 . . . . 0.0 109.289 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 18.0 m -90.68 119.81 38.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.4 m -140.72 -45.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 110.362 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -70.07 -50.43 28.52 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.66 -67.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.999 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -67.84 105.23 1.9 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 109.338 -179.967 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.85 -74.82 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 20.1 mmt -139.11 99.64 3.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -98.71 -18.13 18.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.452 ' CG2' ' HB1' ' B' ' 641' ' ' ALA . 41.4 p -103.46 -9.14 19.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.397 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.403 ' O ' HG23 ' A' ' 9' ' ' THR . 0.2 OUTLIER -40.55 150.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.25 -30.46 69.5 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.32 -48.66 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.403 HG23 ' O ' ' A' ' 6' ' ' ASP . 2.0 t -65.94 -29.62 70.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.464 ' O ' ' N ' ' A' ' 14' ' ' ALA . 17.8 mt -76.51 -56.24 4.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.462 ' CB ' ' HB2' ' A' ' 83' ' ' SER . . . -52.94 -27.61 19.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.1 tm0? -68.6 -34.57 76.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 46.6 mm-40 -97.86 -48.5 5.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.51 -40.71 62.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.25 -37.71 94.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.507 1.129 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -73.72 -26.2 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.582 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 86.5 t80 -73.91 -54.32 8.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 111.001 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.98 -32.09 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.4 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -73.0 -44.86 60.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.538 ' N ' ' O ' ' A' ' 17' ' ' PHE . 25.3 mt -60.82 -46.85 95.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.5 t -60.83 -50.38 73.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.009 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.43 -57.47 19.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.49 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 19.8 t70 -55.93 -48.81 75.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.499 HD11 ' CB ' ' B' ' 628' ' ' LEU . 13.5 tp -51.49 -40.26 59.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.425 ' HA ' ' NZ ' ' A' ' 65' ' ' LYS . 0.7 OUTLIER -70.05 -38.47 75.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.424 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -61.34 -39.54 90.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.422 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.499 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 61.4 mm-40 -69.47 -47.61 63.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.47 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 1.1 mt -57.91 -49.46 81.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -59.24 -38.5 80.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.424 ' NE2' HG21 ' A' ' 26' ' ' THR . 18.7 mt-30 -59.11 -46.0 89.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.592 HG13 ' CZ ' ' A' ' 57' ' ' PHE . 24.2 t -67.35 -53.85 28.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.413 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 34.5 mt-10 -48.08 -37.48 15.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.85 -54.25 6.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.961 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.404 ' HB ' ' O ' ' A' ' 30' ' ' GLN . 0.9 OUTLIER -52.92 -43.01 65.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.405 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.461 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.3 -22.93 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.21 -49.72 54.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.523 1.139 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 3.3 m -64.33 -26.89 68.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.492 HD13 ' CB ' ' B' ' 679' ' ' ALA . 1.0 OUTLIER -73.56 -69.48 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.471 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -51.33 -28.36 12.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -78.99 2.91 67.13 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.619 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 2.1 tm0? -157.09 118.76 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 0.746 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.632 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 78.4 m95 -166.7 146.27 5.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 107.986 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 22.5 mmt85 -91.05 -82.58 0.29 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -141.71 133.67 5.84 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 75.78 -57.81 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.284 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.467 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -51.73 -27.38 11.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.632 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -65.84 -70.4 1.11 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.496 1.122 . . . . 0.0 110.98 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.522 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.6 OUTLIER -60.04 -34.22 73.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 0.741 . . . . 0.0 110.369 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.522 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -56.45 -50.02 72.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.511 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -78.09 -61.12 2.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.497 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -40.54 -38.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.522 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -76.11 -44.57 37.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.452 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -64.23 -27.0 68.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 3.4 t -76.3 -40.84 36.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 19.8 t -61.56 -55.01 27.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 -56.14 -50.9 69.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.592 ' CZ ' HG13 ' A' ' 31' ' ' VAL . 2.3 t80 -59.26 -46.77 87.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.147 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.456 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 5.0 mm-40 -56.29 -58.22 8.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.508 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.9 mm-40 -53.11 -28.77 27.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.28 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.472 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.26 -26.79 30.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.475 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -56.67 -61.15 2.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.63 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.18 -55.66 16.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.438 ' HB3' HG23 ' B' ' 661' ' ' THR . 12.1 mtpt -48.95 -35.16 14.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.501 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -76.11 -38.93 56.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.329 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.512 ' O ' ' HB2' ' A' ' 69' ' ' ASP . 1.0 OUTLIER -68.61 -41.04 80.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -61.22 -53.22 59.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.419 1.074 . . . . 0.0 110.249 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.508 ' OE1' ' CB ' ' B' ' 657' ' ' LYS . 1.7 tp10 -69.37 -29.1 66.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.615 HD11 ' CZ3' ' B' ' 658' ' ' TRP . 12.3 tp -73.98 -34.62 64.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.512 ' HB2' ' O ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -79.56 -51.9 8.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.266 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.483 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 7.1 pt-20 -48.25 -45.59 34.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.582 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 60.9 mt -65.02 -37.15 79.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.17 -27.09 67.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.1 m -90.92 -26.27 19.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -51.29 -44.15 61.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.461 HG21 ' CG1' ' A' ' 80' ' ' VAL . 6.0 mm -56.89 -50.03 76.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -51.71 -44.48 63.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -71.86 -23.47 61.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.443 ' CB ' ' HB2' ' B' ' 642' ' ' ALA . . . -63.7 -23.86 67.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.74 18.39 6.51 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.461 ' CG1' HG21 ' A' ' 75' ' ' ILE . 0.2 OUTLIER -119.5 92.41 2.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.512 0.772 . . . . 0.0 109.327 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -137.85 8.82 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.57 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 4.7 p90 -146.21 115.97 7.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.015 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.462 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 8.9 t -144.01 -60.62 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 110.014 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.33 17.44 5.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.294 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -77.68 57.37 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.25 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -127.07 -44.43 1.61 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 90' ' ' GLN . 3.4 mt-10 -96.24 10.13 38.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 92' ' ' ALA . 0.6 OUTLIER -38.92 -44.56 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 93' ' ' LEU . 0.8 OUTLIER -52.09 -49.01 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.243 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.417 ' N ' ' O ' ' A' ' 87' ' ' GLU . 0.1 OUTLIER -56.4 -25.43 49.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.306 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 14.6 tm0? -94.7 -27.42 15.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 88' ' ' GLU . . . -108.29 28.76 7.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 89' ' ' GLN . 10.9 tp -70.74 61.1 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -45.59 73.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 9.2 t -41.31 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.997 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.35 -64.0 1.01 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -70.93 92.07 0.9 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -113.46 -118.56 3.46 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 3.0 t80 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.495 0.762 . . . . 0.0 110.967 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 9.8 mtt . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.461 0.172 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 97.2 m -53.78 -40.45 66.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -154.37 112.53 3.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.0 -40.88 67.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.285 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -40.57 -50.37 2.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.466 ' CZ3' ' HG3' ' A' ' 41' ' ' GLN . 19.2 p-90 -149.06 96.89 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.049 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 16.3 m-20 -68.42 125.16 25.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -54.16 -46.3 72.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.68 -8.98 55.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.483 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -98.26 -61.07 0.89 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.438 1.086 . . . . 0.0 111.022 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.538 ' CD1' ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -52.23 -21.26 2.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 0.0 109.35 179.935 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -74.22 -54.09 8.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.84 -17.06 54.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.483 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -46.78 -51.77 15.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.479 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -59.12 -48.64 80.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.14 -29.6 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.982 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.408 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -75.48 -41.21 56.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.467 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 23.7 mm -59.35 -41.8 85.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . 0.415 ' NE2' ' HB3' ' B' ' 677' ' ' SER . 0.3 OUTLIER -57.21 -62.82 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.52 -34.04 54.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.503 ' CB ' HG21 ' A' ' 31' ' ' VAL . 14.0 m120 -73.44 -39.45 64.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 0.772 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.5 HG21 ' CD2' ' B' ' 669' ' ' LEU . 41.4 t -57.28 -54.34 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.349 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -61.3 -38.74 87.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.499 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -50.92 -46.05 60.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.985 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.475 HD12 ' CD1' ' B' ' 669' ' ' LEU . 0.9 OUTLIER -73.2 -29.92 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.3 t-160 -60.43 -46.24 90.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.569 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 8.7 m -81.58 -47.58 12.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.499 ' CB ' HD11 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -43.43 -55.95 3.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.503 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -51.56 -45.5 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.85 -26.83 68.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.085 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.422 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.9 mm-40 -75.28 -47.28 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.32 -35.81 69.8 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 110.978 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.663 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.32 -32.55 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 13.1 mm-40 -70.74 -28.11 64.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.47 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.4 OUTLIER -86.86 -18.65 30.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.98 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.4 -53.38 53.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -71.72 -28.08 63.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 110.368 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 23.1 mtmt -79.86 -24.96 40.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.47 ' N ' ' O ' ' B' ' 635' ' ' SER . 16.9 mt -96.47 -14.81 22.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.579 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -46.75 -38.52 10.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.452 ' HB1' ' CG2' ' A' ' 5' ' ' THR . . . -53.11 -32.28 46.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.61 -44.52 96.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.484 ' CD1' HG22 ' B' ' 654' ' ' VAL . 19.4 m-90 -66.01 -18.64 65.47 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.17 29.81 1.17 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.125 . . . . 0.0 110.991 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.432 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 120.5 177.07 15.8 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.411 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.5 p -113.55 72.38 0.78 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.449 0.735 . . . . 0.0 110.021 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 175.03 -32.79 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.531 1.144 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.03 142.38 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 109.968 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -49.16 -34.55 14.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.55 -69.63 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.579 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 4.3 t80 -54.62 -35.41 63.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.27 -54.17 49.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.46 -23.26 48.21 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.569 1.168 . . . . 0.0 110.986 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.484 HG22 ' CD1' ' B' ' 643' ' ' TRP . 42.4 t -80.67 -45.76 21.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.519 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.43 -46.41 56.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.501 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.14 -35.25 80.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.508 ' CB ' ' OE1' ' A' ' 67' ' ' GLU . 77.3 mttt -67.31 -37.78 83.9 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.663 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 43.7 t-105 -68.9 -56.01 9.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 107.996 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.481 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.1 OUTLIER -62.29 -32.46 73.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.34 -88.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.438 HG23 ' HB3' ' A' ' 63' ' ' LYS . 71.5 p -49.55 -27.08 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.397 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.534 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.7 -85.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.481 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.4 -27.35 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.395 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.472 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 42.0 tp10 -63.96 -49.2 73.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.568 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.7 tm? -77.6 -25.87 50.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -71.71 -49.21 41.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.098 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.478 ' ND2' ' O ' ' B' ' 663' ' ' THR . 81.1 m-20 -62.9 -51.27 67.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.554 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.96 -47.6 61.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.568 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -56.74 -43.56 80.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.533 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 5.9 mm100 -57.21 -52.8 63.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . 0.405 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.5 t30 -70.24 -24.96 63.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.492 ' CD2' HG21 ' A' ' 54' ' ' VAL . 2.1 tm? -75.91 -44.16 41.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.485 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -80.83 -22.62 39.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.533 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 6.6 mmt180 -68.63 -27.74 66.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.257 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.522 HG23 ' CB ' ' A' ' 49' ' ' ALA . 39.5 m -104.61 -10.51 17.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.398 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.542 ' O ' ' N ' ' B' ' 679' ' ' ALA . 7.6 mt -97.81 -51.62 10.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.415 ' HB3' ' NE2' ' B' ' 619' ' ' GLN . 92.6 p -43.52 -29.82 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.986 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.447 ' C ' ' N ' ' B' ' 680' ' ' GLY . 11.6 pt-20 -65.54 -35.39 80.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.542 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.61 -27.59 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.447 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -45.14 -82.57 0.03 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.526 1.141 . . . . 0.0 111.013 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.465 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.2 pt20 -119.96 -37.71 3.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.76 . . . . 0.0 110.336 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -40.28 -67.91 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.426 1.079 . . . . 0.0 109.303 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.468 ' CE ' ' NE2' ' A' ' 41' ' ' GLN . 8.8 tmm? -43.69 -32.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.465 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -80.39 -41.68 24.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.42 ' N ' ' O ' ' B' ' 682' ' ' ALA . 62.7 m -38.9 -86.41 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 110.015 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER 179.85 139.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.395 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -43.79 129.32 5.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 109.41 -29.3 9.69 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -86.7 5.98 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 0.777 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.459 ' O ' ' N ' ' B' ' 692' ' ' GLY . 3.9 t -82.94 172.86 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 691' ' ' THR . . . . . 0.407 ' C ' ' O ' ' B' ' 690' ' ' VAL . 4.2 m -38.46 -29.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.382 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' B' ' 690' ' ' VAL . . . -49.76 -75.8 0.19 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 2.0 ttt -107.19 15.94 24.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' B' ' 690' ' ' VAL . 0.1 OUTLIER -44.24 97.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 10.1 mt-10 -100.98 -72.68 0.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.278 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.73 164.83 16.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.22 -11.16 20.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.455 ' CG2' ' HB1' ' B' ' 641' ' ' ALA . 31.6 p -114.02 -11.81 12.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.8 143.78 0.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -61.6 -30.15 70.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.323 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.75 -47.54 62.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 109.35 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -64.65 -39.96 94.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.123 . . . . 0.0 110.384 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.466 ' CB ' HG23 ' A' ' 80' ' ' VAL . 28.3 mt -65.41 -51.56 59.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.493 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -59.56 -37.77 79.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -32.36 70.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.418 ' HB2' ' CD1' ' B' ' 639' ' ' LEU . 4.8 mt-10 -95.04 -42.63 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.45 ' CB ' HG23 ' A' ' 75' ' ' ILE . . . -53.89 -52.48 60.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.94 -34.34 22.8 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -77.03 -30.08 55.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.549 ' O ' ' N ' ' A' ' 20' ' ' ILE . 91.4 t80 -74.88 -55.1 6.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.8 mt-10 -37.79 -36.68 0.2 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.06 -45.43 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 17' ' ' PHE . 19.7 mt -61.89 -44.54 99.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 15.8 p -59.72 -46.27 89.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.59 -58.52 10.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.409 ' CB ' HD22 ' B' ' 628' ' ' LEU . 1.7 m-20 -52.4 -47.15 66.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.491 HD23 ' CD2' ' B' ' 629' ' ' LEU . 12.4 tp -54.39 -43.79 71.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.95 -36.85 78.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.43 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -58.42 -49.52 77.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.407 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.479 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 52.5 mm-40 -65.72 -43.31 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.282 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.465 ' CD1' HD23 ' B' ' 665' ' ' LEU . 57.0 mt -56.97 -55.4 20.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -55.9 -40.45 73.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.508 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.55 -44.68 73.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.498 ' CG2' ' CB ' ' B' ' 621' ' ' ASN . 26.0 t -67.68 -53.72 28.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.427 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 18.7 mt-10 -47.42 -39.33 15.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.79 -54.99 5.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.987 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.478 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -52.29 -47.62 65.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.461 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.39 -28.35 19.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.62 -48.56 22.75 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -66.4 -33.08 74.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.569 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -66.69 -65.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.461 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.46 -27.3 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.329 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.433 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.82 1.17 83.23 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.496 1.123 . . . . 0.0 111.026 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.578 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -143.25 102.8 4.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 0.742 . . . . 0.0 110.283 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.593 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 64.0 m95 -163.11 155.8 18.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.184 . . . . 0.0 107.983 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 15.2 mmt85 -125.42 56.38 1.37 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.565 1.165 . . . . 0.0 110.288 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . 74.97 151.32 2.66 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.45 1.094 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 65.27 -78.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 109.3 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.586 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -51.82 -25.9 8.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.593 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.46 -68.16 1.66 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.472 1.107 . . . . 0.0 111.012 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.401 ' O ' ' HB1' ' A' ' 52' ' ' ALA . 12.0 p -57.29 -29.13 63.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.481 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -69.56 -43.62 72.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.505 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -77.01 -49.3 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.453 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.1 tm0? -47.74 -56.16 7.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.528 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -55.64 -44.49 77.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.498 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -62.61 -33.46 75.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.505 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 16.2 t -77.44 -44.91 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.535 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -60.28 -52.37 62.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.535 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 20.1 mtt-85 -59.31 -44.7 92.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.565 ' CD1' HD13 ' B' ' 665' ' ' LEU . 1.5 t80 -63.95 -45.6 88.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 111.022 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.48 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.9 mt-30 -54.08 -58.57 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.273 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 22.2 mm-40 -51.99 -35.96 48.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.459 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.77 -28.58 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.434 ' N ' HD11 ' B' ' 665' ' ' LEU . . . -60.63 -51.92 67.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.248 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 11.6 m-80 -58.82 -47.68 83.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.07 -37.86 62.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.471 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.1 OUTLIER -73.14 -40.06 65.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 110.309 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.408 ' NZ ' HG23 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -60.37 -32.7 71.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.9 tp60 -72.65 -53.67 11.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.437 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 40.7 mm-40 -59.94 -25.65 65.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.412 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.9 OUTLIER -72.41 -57.16 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.1 t70 -62.64 -52.16 64.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.534 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.2 pt-20 -49.69 -48.1 49.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.282 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.534 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 79.5 mt -68.83 -42.21 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.68 -26.51 68.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 110.015 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.4 m -91.56 -26.28 18.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -58.0 -22.76 51.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.484 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 7.8 mm -74.75 -50.51 25.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.5 mtm-85 -55.79 -25.76 42.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -76.78 -27.97 55.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -64.32 -20.88 66.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.31 18.13 7.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 110.98 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.493 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.7 t -86.9 90.46 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.548 0.793 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 9.8 pt20 -131.69 2.77 4.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.3 p90 -151.44 113.83 4.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 111.021 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 23.1 p -138.71 -58.54 0.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.995 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 7.7 mtm180 -88.17 17.51 5.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.322 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -40.57 -49.39 2.95 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -71.21 -52.89 16.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -46.38 -49.93 17.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.415 ' O ' ' N ' ' A' ' 92' ' ' ALA . 1.2 tp10 -41.91 -56.2 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.274 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -45.74 -47.49 15.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -59.76 -48.0 83.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 110.336 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -74.43 -6.68 49.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.312 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 88' ' ' GLU . . . -108.64 36.02 2.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.66 -99.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 16.6 t -147.35 -57.02 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.995 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.07 -72.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.01 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -68.22 -8.06 35.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.72 123.01 24.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 110.969 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 67.54 -116.5 7.95 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.502 0.766 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.459 0.171 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.7 t -40.37 -35.91 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -131.31 111.37 11.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -59.14 -15.53 14.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -58.09 -47.13 84.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.515 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 29.5 p-90 -151.06 86.55 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 95.3 m-20 -49.54 101.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.511 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 26.1 t80 -59.37 -43.5 92.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -64.67 -12.52 47.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.421 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -97.74 -58.67 0.98 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.042 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.495 HG12 HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -62.64 -23.56 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 0.751 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.511 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 35.1 tt0 -70.71 -51.37 27.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.06 -18.85 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.421 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -47.1 -51.46 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.459 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -55.25 -52.15 64.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.53 -30.04 39.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.986 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.421 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.73 -41.4 62.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.542 ' CG2' ' CD2' ' B' ' 672' ' ' LEU . 29.4 mm -56.96 -44.25 82.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.356 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 -57.97 -49.7 75.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.27 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.72 -36.56 93.47 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.445 1.091 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.498 ' CB ' ' CG2' ' A' ' 31' ' ' VAL . 33.6 m120 -74.67 -36.82 62.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.447 HG21 ' CD2' ' B' ' 669' ' ' LEU . 25.5 t -58.18 -55.79 20.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 37.9 p -62.03 -36.37 81.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.426 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.479 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.2 OUTLIER -51.79 -47.46 64.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.964 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.42 ' O ' ' HB2' ' B' ' 629' ' ' LEU . 1.1 mp -71.7 -30.19 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.6 t-160 -60.5 -46.46 90.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.625 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 18.2 m -81.4 -48.21 12.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.475 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.1 mt -42.8 -55.04 3.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.492 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -52.86 -44.75 67.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -65.27 -27.96 69.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.41 ' C ' HD12 ' A' ' 20' ' ' ILE . 4.6 mm-40 -74.62 -47.17 33.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.69 -35.86 67.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.652 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -56.08 -32.35 64.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -72.36 -21.83 61.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.317 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.529 ' O ' ' CD2' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -92.91 -22.7 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.985 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -57.46 -51.71 68.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.22 -20.64 64.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.383 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 49.1 mtmt -86.23 -30.68 22.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.535 ' O ' ' N ' ' B' ' 642' ' ' ALA . 0.4 OUTLIER -93.52 -11.51 31.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.569 ' HB2' ' CG ' ' B' ' 651' ' ' TYR . . . -44.7 -45.34 9.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.46 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -54.36 -30.92 53.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.535 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.12 -24.17 62.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.587 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 19.7 m-90 -90.31 -1.35 57.91 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 109.91 7.44 27.23 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.46 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.71 179.64 18.97 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 4.3 p -106.64 -21.3 13.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -96.2 21.53 44.78 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 1.5 m -105.35 138.48 41.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -54.35 -29.2 47.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.46 -68.6 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.569 ' CG ' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -53.03 -33.83 53.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.102 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -56.42 -53.38 58.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.251 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.401 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -57.85 -24.54 54.12 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.587 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 42.7 t -79.57 -44.39 23.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.529 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.6 OUTLIER -52.55 -51.16 61.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.271 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.513 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 1.2 pt20 -65.97 -35.26 80.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 34.9 mttt -68.71 -28.96 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.652 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 8.8 t-105 -75.4 -56.06 5.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 108.034 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.471 ' O ' ' CG2' ' B' ' 663' ' ' THR . 16.6 t0 -66.76 -24.64 66.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.513 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -54.68 -86.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.317 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.471 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 70.1 p -51.06 -29.11 11.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.381 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.492 ' CB ' HD13 ' B' ' 629' ' ' LEU . . . -53.54 -84.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.479 HG21 ' O ' ' B' ' 660' ' ' ALA . 0.6 OUTLIER -43.38 -34.86 1.37 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.459 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 12.0 tp10 -55.5 -49.59 72.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.342 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.565 HD13 ' CD1' ' A' ' 57' ' ' PHE . 4.1 tp -77.74 -32.28 52.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -59.85 -41.45 91.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 75.5 m-20 -73.69 -43.01 60.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.345 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.45 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -61.09 -47.68 85.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.505 ' CD1' HD22 ' B' ' 665' ' ' LEU . 0.7 OUTLIER -59.1 -45.13 91.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -61.13 -53.25 59.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -63.07 -27.54 69.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.542 ' CD2' ' CG2' ' B' ' 618' ' ' ILE . 0.3 OUTLIER -72.57 -48.07 42.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.417 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -70.63 -20.31 62.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.412 ' HB3' ' NH1' ' B' ' 674' ' ' ARG . 4.2 mtm105 -71.64 -31.96 67.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.52 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 25.1 m -105.31 -9.24 17.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.377 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.464 ' O ' ' N ' ' B' ' 679' ' ' ALA . 5.8 mt -96.54 -53.09 8.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 33.5 t -44.56 -28.83 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.028 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.535 ' CA ' ' HB1' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -65.57 -22.91 66.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -52.82 -26.67 15.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -52.11 -83.67 0.03 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.49 1.119 . . . . 0.0 111.039 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.435 ' O ' ' CB ' ' B' ' 684' ' ' ALA . 18.6 mt-30 -119.95 -35.97 3.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 0.78 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.535 ' HB1' ' CA ' ' B' ' 678' ' ' GLU . . . -40.86 -60.58 1.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.415 ' O ' ' SD ' ' B' ' 683' ' ' MET . 0.0 OUTLIER -40.77 -29.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.435 ' CB ' ' O ' ' B' ' 681' ' ' GLN . . . -69.41 -45.19 69.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.51 ' N ' ' O ' ' B' ' 682' ' ' ALA . 19.4 m -40.2 -92.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.994 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 686' ' ' THR . . . . . 0.529 ' O ' ' C ' ' B' ' 687' ' ' GLU . 1.0 OUTLIER -176.38 103.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . 0.529 ' C ' ' O ' ' B' ' 686' ' ' THR . 0.0 OUTLIER -28.42 125.24 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.37 -34.29 4.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . 0.4 ' N ' ' O ' ' B' ' 686' ' ' THR . 2.1 t30 -106.48 9.5 31.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 0.809 . . . . 0.0 109.282 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.425 HG11 ' O ' ' B' ' 686' ' ' THR . 3.7 m -75.61 135.69 26.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 691' ' ' THR . . . . . 0.668 ' O ' ' CD2' ' B' ' 694' ' ' PHE . 95.1 m -69.97 -6.12 30.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.344 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . 0.692 ' HA3' ' CE2' ' B' ' 694' ' ' PHE . . . -44.97 -23.84 0.67 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.479 1.112 . . . . 0.0 110.993 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.402 ' N ' ' C ' ' B' ' 691' ' ' THR . 0.0 OUTLIER -73.02 1.12 9.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 0.0 111.052 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.692 ' CE2' ' HA3' ' B' ' 692' ' ' GLY . 0.2 OUTLIER -57.7 166.58 1.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -76.81 -73.96 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -105.88 -174.41 2.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -99.36 -18.67 17.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.41 ' O ' ' C ' ' A' ' 6' ' ' ASP . 71.6 p -116.44 -7.23 11.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 110.385 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.41 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.4 OUTLIER -39.42 148.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.118 . . . . 0.0 109.272 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.59 -30.19 70.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.279 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.81 -46.67 68.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.418 HG21 ' N ' ' A' ' 10' ' ' LEU . 13.7 t -66.52 -29.14 69.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.421 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.438 HD11 ' CG2' ' A' ' 80' ' ' VAL . 16.2 mt -76.78 -56.17 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.505 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -53.89 -28.77 38.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -61.24 -41.14 96.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -98.14 -38.67 9.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.409 ' O ' ' N ' ' A' ' 17' ' ' PHE . . . -54.45 -54.26 43.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.27 -28.7 9.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 111.021 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -84.0 -31.6 25.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.785 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.579 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 80.4 t80 -69.79 -54.24 14.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 111.045 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -39.26 -37.81 0.46 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.235 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -41.34 89.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.559 ' N ' ' O ' ' A' ' 17' ' ' PHE . 21.5 mt -65.39 -45.99 91.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.44 ' HA ' HD23 ' A' ' 68' ' ' LEU . 14.3 p -58.86 -54.46 46.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 110.05 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.92 -49.94 60.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.483 1.115 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -61.23 -36.44 79.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 0.783 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.522 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 5.0 mt -61.47 -47.8 84.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -68.23 -33.87 75.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.41 HG21 ' OE1' ' A' ' 30' ' ' GLN . 1.3 m -61.12 -53.62 54.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.401 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.425 ' HB2' ' CD1' ' B' ' 625' ' ' ILE . 69.5 mm-40 -58.86 -46.19 88.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.11 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.3 mt -54.88 -49.69 68.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -61.24 -35.0 76.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.423 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -64.17 -35.69 81.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.481 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 12.3 t -75.72 -51.07 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -47.74 -42.1 24.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.4 t -74.97 -54.49 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.462 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -52.49 -41.57 63.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.426 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.422 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -58.25 -31.0 66.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.17 -51.29 20.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.427 ' O ' HG13 ' B' ' 611' ' ' ILE . 68.6 m -62.19 -33.78 75.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.467 HD23 ' CB ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -66.51 -67.19 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.475 ' NE2' HG12 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -52.43 -19.38 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.79 2.26 88.29 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.515 1.135 . . . . 0.0 110.981 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.621 ' OE1' ' CZ3' ' B' ' 606' ' ' TRP . 23.6 tt0 -158.54 117.68 3.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.78 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.576 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.1 m95 -164.67 145.18 7.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.009 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 -93.49 -84.86 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -140.44 131.52 5.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 77.48 -57.13 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 0.753 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -50.28 -29.86 10.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.337 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.536 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.04 -70.59 1.18 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.431 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 50.3 p -52.47 -28.92 22.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 0.749 . . . . 0.0 110.376 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.509 ' CB ' ' CG2' ' B' ' 675' ' ' THR . . . -69.28 -50.58 45.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.521 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -78.67 -60.26 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.534 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER -39.32 -36.15 0.32 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.451 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.76 -43.69 18.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.98 -57.51 11.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.562 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.1 OUTLIER -56.3 -53.25 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.512 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 5.4 t -45.49 -55.53 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.51 -51.07 71.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.474 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.1 -35.2 64.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.464 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 7.9 mt-30 -62.31 -59.03 5.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -51.7 -31.01 24.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.5 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.89 -28.49 32.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.458 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -55.99 -46.4 78.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.526 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -65.45 -42.79 91.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -56.14 -35.3 66.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.401 ' HA ' ' OE2' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -75.44 -39.45 58.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.458 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -62.3 -39.85 94.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.343 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 5.2 tp60 -66.51 -53.89 29.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.486 ' C ' ' CD ' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -62.27 -23.56 66.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 21' ' ' SER . 14.6 mt -70.68 -56.92 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.561 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.5 t0 -64.37 -50.73 66.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.482 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 3.5 pt-20 -44.21 -42.29 6.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.083 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.579 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 15.6 mt -79.15 -53.99 12.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.52 -21.66 17.78 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.561 ' N ' ' O ' ' A' ' 69' ' ' ASP . 2.5 m -92.12 -31.62 15.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 110.425 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.526 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.9 m-80 -50.26 -55.16 16.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 109.287 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.401 HG21 ' CG2' ' A' ' 80' ' ' VAL . 2.2 mp -58.47 -44.84 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.41 -38.53 53.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.296 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -80.1 -19.26 47.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.74 -21.33 65.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.79 18.23 6.12 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.438 ' CG2' HD11 ' A' ' 10' ' ' LEU . 1.6 t -99.71 90.95 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 0.766 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -142.64 9.98 1.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.628 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 4.1 p90 -161.7 86.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 111.04 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.505 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 1.5 t -143.06 -62.22 0.42 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.17 -44.6 10.78 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 110.301 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -85.85 52.16 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -73.25 -23.86 60.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.46 8.74 44.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -43.82 -46.6 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 48.2 mt-30 -46.03 -50.16 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 48.5 tt0 -61.92 -46.4 89.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.45 -34.36 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -64.85 -56.78 11.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.403 ' O ' ' CD2' ' A' ' 93' ' ' LEU . 3.3 tt -82.6 56.81 3.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.1 t -139.54 19.26 2.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.019 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 3.3 m -95.36 -33.71 12.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 110.029 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -93.85 17.97 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -104.79 162.94 12.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 83.99 -149.73 25.65 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.46 1.1 . . . . 0.0 111.032 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . 0.558 ' C ' ' CD1' ' A' ' 99' ' ' PHE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.773 . . . . 0.0 111.028 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 8.5 mtp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.537 0.208 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 10.1 t -59.09 -46.68 87.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -141.89 112.79 7.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.32 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.59 -35.87 66.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -47.52 -38.81 14.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.324 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.621 ' CZ3' ' OE1' ' A' ' 41' ' ' GLN . 42.6 p-90 -169.94 94.5 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . 0.431 ' OD1' ' N ' ' B' ' 609' ' ' ALA . 15.9 t-20 -53.05 117.65 3.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.492 ' HA ' ' CZ3' ' B' ' 606' ' ' TRP . 9.6 t80 -66.94 -42.93 84.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.976 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . 0.431 ' N ' ' OD1' ' B' ' 607' ' ' ASN . . . -73.45 -5.79 42.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.506 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -100.11 -62.97 0.81 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.492 HG22 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -56.61 -25.99 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -70.3 -56.48 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.52 -16.37 59.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -50.91 -51.66 49.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.515 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.08 -49.94 72.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.92 -30.21 45.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.03 -40.76 62.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.499 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 35.5 mm -59.12 -46.79 91.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . 0.417 ' NE2' ' C ' ' B' ' 695' ' ' ALA . 3.2 mm-40 -56.35 -61.65 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.349 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.91 -33.76 64.23 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.481 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 8.1 m120 -75.38 -30.67 60.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 28.1 t -67.54 -55.11 18.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 55.8 p -60.81 -36.89 80.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.474 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 38.1 m -52.0 -46.7 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.031 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.453 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -73.18 -30.27 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -58.98 -48.41 81.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.545 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -79.98 -47.02 15.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.003 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.522 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 3.3 mt -43.41 -55.35 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.497 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -51.53 -43.67 62.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.17 -28.2 69.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -75.19 -47.94 25.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -69.64 -35.72 74.72 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.14 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.3 tptt -54.19 -33.59 58.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 0.788 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -68.9 -26.38 65.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.463 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.93 -19.35 28.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.994 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -62.4 -51.75 66.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.05 -36.68 80.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 42.4 mtmt -73.77 -25.91 60.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.463 ' N ' ' O ' ' B' ' 635' ' ' SER . 24.1 mt -95.39 -12.73 25.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.571 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -46.8 -44.33 19.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.401 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -51.88 -31.65 29.07 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.18 -19.96 49.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 1.103 . . . . 0.0 109.327 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.585 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 18.9 m-90 -95.23 -17.0 22.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 107.966 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.5 -14.09 3.96 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.463 1.102 . . . . 0.0 111.017 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.401 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 162.75 -171.55 38.59 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 2.9 p -116.96 66.45 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 0.0 110.021 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.36 -32.43 0.1 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.08 145.65 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.027 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.72 -34.14 37.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.53 -72.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 109.323 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.571 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 3.6 t80 -51.38 -32.6 26.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.37 -53.06 62.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.462 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -57.25 -23.8 49.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.121 . . . . 0.0 111.014 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.585 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 44.8 t -80.88 -42.61 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.537 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -52.99 -52.48 58.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.462 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.1 pt20 -61.73 -37.7 85.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.41 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 38.6 mtmt -65.96 -29.66 70.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.243 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.645 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 40.8 t-105 -74.22 -54.5 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.009 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.512 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.7 OUTLIER -63.46 -35.17 79.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.414 ' O ' HG21 ' B' ' 663' ' ' THR . . . -49.24 -86.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 52.3 p -50.13 -30.23 10.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.405 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.78 -84.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.512 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -45.68 -26.43 0.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.5 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 27.8 tp10 -64.89 -50.15 67.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.453 1.096 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.476 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.67 -24.75 44.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -71.48 -49.94 36.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.522 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -64.45 -40.85 96.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.335 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.522 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -62.42 -35.19 78.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.481 ' CD2' HG21 ' B' ' 622' ' ' VAL . 1.8 mt -69.61 -40.73 76.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -64.85 -54.14 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -59.79 -26.44 65.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.562 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 1.2 tp -73.96 -54.11 8.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.493 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -67.09 -19.57 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.43 -34.43 75.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.509 ' CG2' ' CB ' ' A' ' 49' ' ' ALA . 93.0 m -107.27 -9.14 16.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 679' ' ' ALA . 5.1 mt -96.41 -53.51 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.493 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 24.8 t -44.69 -28.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.463 ' HB2' ' CB ' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -70.38 -32.91 70.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.56 -29.65 0.18 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -46.04 -81.13 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 110.957 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.412 ' O ' ' C ' ' B' ' 682' ' ' ALA . 10.7 tt0 -120.57 -36.7 3.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.472 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -39.77 -56.55 1.72 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.403 ' C ' ' O ' ' B' ' 682' ' ' ALA . 2.8 mtp -37.27 -41.57 0.41 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -71.55 -47.44 55.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 50.7 m -68.79 -86.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.984 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 686' ' ' THR . . . . . 0.502 ' CG2' ' N ' ' B' ' 687' ' ' GLU . 0.5 OUTLIER -154.25 -172.81 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . 0.502 ' N ' ' CG2' ' B' ' 686' ' ' THR . 1.7 pm0 -136.99 115.98 12.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 91.35 -34.53 4.27 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -97.4 3.33 51.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.404 HG11 ' HB3' ' B' ' 693' ' ' MET . 1.4 p -91.25 107.42 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 2.1 m -58.61 -16.04 14.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.389 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . 0.574 ' O ' ' CD1' ' B' ' 694' ' ' PHE . . . -96.99 20.37 51.1 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.12 . . . . 0.0 111.015 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.467 ' O ' ' C ' ' B' ' 694' ' ' PHE . 0.9 OUTLIER -70.76 36.73 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 0.76 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.715 ' CD1' ' N ' ' B' ' 694' ' ' PHE . 0.0 OUTLIER -31.47 139.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . 0.417 ' C ' ' NE2' ' B' ' 619' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.45 -59.57 1.15 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 28.0 mtt -75.08 79.97 2.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.7 tptm -100.05 -67.86 0.83 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.465 ' HB ' ' CB ' ' B' ' 641' ' ' ALA . 0.2 OUTLIER -118.33 -4.2 10.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 110.391 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.434 ' N ' HG23 ' A' ' 9' ' ' THR . 0.5 OUTLIER -39.83 130.06 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -47.33 -24.12 0.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 6' ' ' ASP . . . -72.34 -48.76 39.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.434 HG23 ' N ' ' A' ' 6' ' ' ASP . 10.3 t -69.67 -34.19 73.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.428 ' N ' HG21 ' A' ' 9' ' ' THR . 27.4 mt -67.61 -48.54 66.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.495 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -64.19 -28.31 69.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.35 -33.17 67.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.265 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.501 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.9 mt-10 -92.31 -47.66 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.514 ' CA ' HD13 ' B' ' 639' ' ' LEU . . . -53.74 -40.32 66.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -60.65 -44.42 97.87 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -67.67 -28.47 67.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 0.736 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.58 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 91.0 t80 -75.29 -54.63 6.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -39.32 -36.5 0.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.58 -43.06 81.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.54 ' N ' ' O ' ' A' ' 17' ' ' PHE . 15.2 mt -65.81 -42.66 92.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.274 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 6.6 t -61.91 -50.09 73.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.971 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.14 -45.71 96.0 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.9 -37.24 86.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 0.738 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.505 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 4.4 mt -58.51 -45.52 88.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.489 ' CE ' ' HG3' ' A' ' 65' ' ' LYS . 19.5 ttmt -70.46 -37.12 74.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.432 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.8 m -56.09 -42.75 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.494 ' HB2' ' CD1' ' B' ' 625' ' ' ILE . 59.4 mm-40 -72.42 -44.67 62.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.454 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -56.35 -49.18 78.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.37 -42.74 96.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.432 ' NE2' HG21 ' A' ' 26' ' ' THR . 50.7 mt-30 -56.52 -43.64 79.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.488 ' CG1' HD23 ' B' ' 672' ' ' LEU . 19.2 t -68.43 -54.38 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.34 -43.49 16.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.88 -54.23 8.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.973 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.467 HG22 ' CB ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.7 -43.43 65.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.36 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.446 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -56.25 -29.74 61.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.03 -51.23 14.12 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' HG13 ' B' ' 611' ' ' ILE . 2.9 m -64.13 -32.93 74.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.544 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.0 OUTLIER -66.99 -66.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.45 ' NE2' HG12 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -51.12 -21.57 2.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.421 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -89.68 -7.72 68.53 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.037 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.555 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.2 OUTLIER -135.64 103.61 5.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 0.745 . . . . 0.0 110.313 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.657 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 62.9 m95 -162.24 168.24 22.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.558 1.161 . . . . 0.0 107.953 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -119.72 10.3 11.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 119.66 -81.55 0.33 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.51 1.131 . . . . 0.0 110.967 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -40.22 -69.71 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.563 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -63.49 -24.82 67.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.657 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -59.52 -68.77 1.52 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -60.37 -35.72 76.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 0.787 . . . . 0.0 110.359 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.466 ' HB3' ' CG2' ' B' ' 675' ' ' THR . . . -59.64 -51.65 68.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.485 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -75.46 -60.78 2.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.454 ' O ' ' CG2' ' A' ' 55' ' ' VAL . 0.4 OUTLIER -40.95 -39.54 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.284 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.524 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -72.56 -46.11 56.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -55.28 -60.19 3.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 109.249 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.534 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.1 OUTLIER -55.57 -36.5 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.088 . . . . 0.0 109.278 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.454 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 2.1 t -59.88 -52.07 65.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.4 mpt_? -66.16 -49.45 67.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.327 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.491 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -57.36 -36.55 71.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.495 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.4 mm-40 -60.27 -60.04 4.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.448 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 5.4 mm-40 -53.92 -32.89 55.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.483 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.1 -29.64 57.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.487 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -57.55 -58.53 7.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.521 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -51.79 -55.62 18.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.495 ' CG ' HG23 ' B' ' 661' ' ' THR . 1.0 OUTLIER -50.03 -34.24 20.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.924 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.566 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -78.05 -36.22 48.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.502 ' HE2' ' N ' ' A' ' 65' ' ' LYS . 1.2 mpmm? -72.11 -32.62 67.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.482 ' HG2' ' OG1' ' B' ' 661' ' ' THR . 0.4 OUTLIER -77.46 -25.32 50.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.566 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 12.2 tp -73.71 -35.76 65.17 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.7 t0 -79.13 -49.35 12.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.503 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 9.8 pt-20 -50.6 -46.76 58.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.58 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 54.7 mt -61.45 -43.69 97.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.8 p -63.92 -26.0 68.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 110.025 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.6 m -90.18 -26.16 20.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.45 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -56.76 -30.92 64.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.507 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 5.1 mm -65.07 -50.79 72.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -54.93 -28.35 50.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -78.92 -23.45 44.68 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.477 ' CB ' ' HB2' ' B' ' 642' ' ' ALA . . . -69.99 -19.29 63.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.37 19.42 7.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.482 ' CG1' HG23 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -114.41 93.91 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.358 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -136.43 10.46 3.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.27 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.48 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 1.7 p90 -156.22 125.39 6.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.939 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.495 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 13.1 p -144.34 -63.59 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.002 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.0 mtt85 -88.78 -82.62 0.24 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.95 -81.7 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.451 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.1 OUTLIER -137.66 39.93 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 -41.73 -44.86 3.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.29 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -41.03 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.325 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 86' ' ' ASP . 5.1 tt0 -95.28 21.98 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.113 . . . . 0.0 110.288 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 20.6 pt20 -48.54 -28.82 3.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.273 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.7 tt0 -55.54 -31.05 61.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.341 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -102.61 34.04 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -74.81 64.65 1.29 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -103.74 -19.47 14.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.004 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 29.2 t -61.8 -59.8 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.962 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -66.62 -57.18 7.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.2 ttm -56.23 149.69 15.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -162.08 -51.63 0.02 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.506 1.128 . . . . 0.0 111.021 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 30.8 t80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 0.0 110.963 -179.985 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 8.4 ttt . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.526 0.203 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 27.2 m -51.99 -31.46 29.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.399 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . 0.527 ' OE2' ' CE2' ' B' ' 608' ' ' PHE . 10.4 pt-20 -144.77 111.07 5.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.27 -35.31 73.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.8 mm100 -40.06 -51.29 2.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.518 ' CH2' ' HB2' ' A' ' 41' ' ' GLN . 16.6 m95 -143.66 97.11 3.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.052 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -60.85 96.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 109.314 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.546 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.5 OUTLIER -49.79 -49.53 48.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -64.0 -3.13 2.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.435 ' H ' ' C ' ' B' ' 608' ' ' PHE . . . -97.59 -55.57 1.15 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.43 ' O ' ' HB1' ' B' ' 614' ' ' ALA . 0.0 OUTLIER -87.61 -39.55 13.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.559 0.8 . . . . 0.0 109.292 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.546 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 19.5 tt0 -66.01 -55.68 15.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.316 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -66.34 -24.7 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.467 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -54.72 -47.52 73.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.571 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.87 -50.32 72.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.22 39.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -73.33 -40.66 64.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.528 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 27.0 mm -56.04 -42.21 71.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -59.61 -48.98 79.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -66.87 -38.03 92.65 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.446 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 9.1 m120 -71.12 -31.4 67.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.528 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 29.9 t -65.41 -53.98 33.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 81.8 p -59.96 -39.04 84.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.391 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 3.2 m -50.54 -49.04 56.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.494 ' CD1' ' HB2' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -70.19 -29.61 40.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.0 t-160 -59.15 -49.08 79.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.32 -46.62 15.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.048 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.505 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 3.0 mt -43.62 -54.22 5.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.5 ' CD2' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.36 -43.77 61.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.98 -28.26 67.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.437 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.2 mm-40 -73.96 -46.63 42.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 110.34 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.92 -35.96 65.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.534 1.146 . . . . 0.0 110.957 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.671 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.1 tptt -56.69 -33.02 66.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 0.736 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.429 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 15.0 mm-40 -68.64 -24.85 64.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.491 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -87.31 -33.54 19.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.002 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -45.31 -51.19 11.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.339 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -66.74 -25.22 66.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 110.405 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.501 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 3.2 mmmt -80.15 -33.15 38.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.514 HD13 ' CA ' ' A' ' 14' ' ' ALA . 1.9 mm? -88.75 -16.85 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.555 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -46.35 -41.58 13.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.492 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.85 -28.96 62.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.234 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.5 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.66 -45.61 93.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.596 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 21.7 m-90 -64.76 -38.44 90.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 108.013 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.73 38.77 0.07 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.459 1.1 . . . . 0.0 111.016 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.492 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 114.59 172.92 17.79 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.426 ' HB3' ' HB2' ' B' ' 640' ' ' ALA . 3.0 p -109.85 68.71 0.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 0.0 110.045 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.76 -32.91 0.1 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -51.32 143.82 10.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -49.13 -35.53 16.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.68 -74.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.555 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 4.3 t80 -51.19 -33.34 27.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -58.43 -54.08 51.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.4 -22.81 39.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.434 1.084 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.596 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 31.2 t -80.89 -45.52 21.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.759 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.508 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -50.38 -44.24 54.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.285 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.528 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.42 -36.1 81.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 78.5 mttt -67.82 -31.04 70.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.671 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 50.3 t-105 -74.85 -54.86 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.461 ' O ' ' CG2' ' B' ' 663' ' ' THR . 2.7 t0 -64.97 -31.0 72.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.528 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -54.08 -88.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.495 HG23 ' CG ' ' A' ' 63' ' ' LYS . 69.9 p -49.18 -26.45 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.533 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.35 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.461 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.45 -26.0 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.49 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 51.1 tp10 -66.16 -50.15 64.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.331 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.463 HD21 ' N ' ' A' ' 61' ' ' ALA . 1.6 tm? -78.21 -23.65 47.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -72.86 -50.89 21.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.501 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 2.1 p30 -64.28 -38.16 90.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.501 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -64.25 -38.44 91.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.483 ' CD2' HG21 ' B' ' 622' ' ' VAL . 1.4 mt -66.47 -40.16 89.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -65.13 -52.82 53.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.9 t30 -59.77 -27.75 66.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.534 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 0.7 OUTLIER -74.51 -54.12 8.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.324 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.506 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -66.58 -21.81 66.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.6 mtm180 -68.13 -33.42 74.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.466 ' CG2' ' HB3' ' A' ' 49' ' ' ALA . 89.2 m -106.41 -12.01 15.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.571 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 6.7 mt -95.24 -56.53 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 37.0 p -45.27 -34.64 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 110.009 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.498 ' HA ' ' CZ ' ' B' ' 694' ' ' PHE . 0.0 OUTLIER -60.9 -24.33 65.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.486 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -46.06 -25.66 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.411 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -38.59 -83.41 0.01 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' B' ' 684' ' ' ALA . 1.6 mp0 -117.7 -31.51 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 0.789 . . . . 0.0 110.314 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.456 ' O ' ' N ' ' B' ' 684' ' ' ALA . . . -41.41 -64.5 0.55 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.401 ' C ' ' SD ' ' B' ' 683' ' ' MET . 1.3 tmt? -38.24 -29.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.568 1.167 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.53 -46.42 8.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.444 ' N ' ' O ' ' B' ' 682' ' ' ALA . 21.7 m -56.82 -93.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.9 t -154.85 -179.03 7.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -123.28 129.75 51.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.328 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.65 23.1 24.49 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.49 1.118 . . . . 0.0 111.015 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -98.38 -58.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 0.768 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.408 ' CG2' ' HB3' ' B' ' 694' ' ' PHE . 17.6 m -84.46 145.19 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.4 m -140.27 -62.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 110.386 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -96.98 -47.79 2.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.12 . . . . 0.0 110.993 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.58 -67.62 0.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 0.754 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.498 ' CZ ' ' HA ' ' B' ' 678' ' ' GLU . 0.4 OUTLIER -84.72 87.52 7.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 111.0 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.1 . . . . 0.0 109.338 179.973 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -118.29 -69.27 0.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -74.28 175.88 7.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.87 -65.5 0.67 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.472 ' O ' ' CB ' ' A' ' 6' ' ' ASP . 71.0 p -115.16 -88.48 0.57 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.431 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.472 ' CB ' ' O ' ' A' ' 5' ' ' THR . 2.4 m-20 158.49 130.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.56 -44.03 71.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.01 -48.55 81.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.459 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -56.28 -51.23 68.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.387 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.575 ' O ' ' N ' ' A' ' 14' ' ' ALA . 85.5 mt -61.82 -56.68 16.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.491 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -53.19 -27.17 20.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.83 -39.78 87.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -98.11 -43.54 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.575 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.34 -49.52 66.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.03 -31.69 18.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 8.1 m-20 -80.35 -36.34 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 0.767 . . . . 0.0 109.337 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.58 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.0 t80 -63.38 -51.98 63.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.7 -35.08 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.448 1.092 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.81 -39.78 72.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.166 . . . . 0.0 110.252 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.58 ' N ' ' O ' ' A' ' 17' ' ' PHE . 12.2 mt -69.01 -43.5 81.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.6 t -57.52 -55.73 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.984 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -45.96 95.53 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.557 1.16 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -60.47 -35.78 76.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 0.721 . . . . 0.0 109.273 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.515 ' CD2' HG13 ' B' ' 625' ' ' ILE . 3.6 mt -64.22 -44.12 92.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -70.16 -34.7 73.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.404 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.8 m -59.73 -57.28 13.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 110.401 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -58.97 -44.82 91.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.489 ' CD1' HD23 ' B' ' 665' ' ' LEU . 19.4 mt -53.97 -43.39 57.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -64.2 -39.79 94.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.463 ' O ' ' HB ' ' A' ' 34' ' ' THR . 41.3 mm-40 -54.73 -50.54 68.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.279 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.482 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 38.3 t -64.18 -56.09 18.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.433 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 36.4 mt-10 -47.85 -36.89 12.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.73 -53.81 5.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.483 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.11 -45.59 68.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.464 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.03 -20.41 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.52 -49.58 60.31 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.402 ' O ' ' HG3' ' A' ' 41' ' ' GLN . 13.5 m -66.22 -20.99 66.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.622 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -79.87 -70.14 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.43 -22.93 5.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.406 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -89.46 -2.56 76.32 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.967 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.509 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 26.6 mt-30 -148.5 110.23 4.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 0.747 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.626 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 64.6 m95 -162.07 153.14 17.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 107.988 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 21.6 mmt180 -140.29 77.82 1.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 126.36 -154.49 19.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 110.974 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.16 -26.96 66.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 0.757 . . . . 0.0 109.252 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -49.39 -29.38 6.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.626 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.61 -67.48 1.81 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 23.6 p -57.66 -30.8 65.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 0.747 . . . . 0.0 110.374 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.509 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -65.49 -51.46 59.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.508 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -74.14 -51.01 16.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -46.78 -50.89 17.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -57.91 -53.67 55.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.455 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.45 -30.1 51.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.508 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 24.4 t -74.69 -35.12 36.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.1 t -67.37 -55.0 19.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 -55.48 -50.08 70.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.58 ' CD1' ' HG ' ' B' ' 669' ' ' LEU . 1.9 t80 -62.2 -46.37 89.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.506 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 8.6 mm-40 -54.79 -58.07 9.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -55.19 -31.31 61.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.458 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -79.57 -28.6 41.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.44 ' HA ' ' CD1' ' B' ' 665' ' ' LEU . . . -55.79 -49.52 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.562 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.4 OUTLIER -63.29 -47.49 82.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.28 -37.55 64.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.54 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -74.97 -35.32 62.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.326 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.405 ' HD3' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -69.94 -31.41 69.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -71.19 -50.77 29.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.403 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -73.19 -27.54 61.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 110.254 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.54 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 8.7 tp -74.69 -37.87 62.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -76.2 -50.32 14.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -52.05 -46.65 65.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.544 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 80.8 mt -62.53 -41.02 90.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -66.54 -25.68 66.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.8 m -91.8 -25.4 19.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.413 ' N ' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -58.82 -22.82 59.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 9.9 mm -75.17 -51.71 20.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 3.2 mtm180 -52.39 -26.87 13.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -76.95 -26.0 53.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.259 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -68.41 -18.89 64.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.36 19.41 8.89 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.491 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.0 t -94.37 91.2 3.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 109.328 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.96 10.15 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.551 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 13.3 p90 -154.24 106.49 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 111.034 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.469 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -143.93 -52.48 0.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 5.5 ptt-85 -75.76 -13.94 60.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -61.03 -27.71 68.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.92 -60.49 3.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 88' ' ' GLU . 12.3 pt-20 -65.65 -45.63 82.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.408 ' N ' ' HG3' ' A' ' 87' ' ' GLU . 0.4 OUTLIER -45.12 -56.83 4.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -39.97 -50.87 2.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -58.34 -47.99 82.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.6 tm0? -50.75 -49.66 57.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -54.1 -25.52 22.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -105.77 51.07 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 6.2 t -135.74 -56.93 0.78 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 77.8 p -41.18 -55.5 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 110.033 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 -59.07 -64.02 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -68.68 87.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 162.79 169.73 26.61 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 5.9 t80 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 0.0 111.009 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.6 ptt? . . . . . 0 N--CA 1.454 -0.27 0 CA-C-O 120.495 0.188 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 99.2 m -71.57 -35.82 70.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -147.46 112.27 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.254 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -71.33 -24.64 62.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.294 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -50.1 -33.42 18.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.569 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 14.3 p-90 -163.04 98.22 0.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 107.999 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 5.9 m120 -69.46 87.67 0.46 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.545 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 1.0 OUTLIER -52.78 -39.07 61.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.99 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . 0.506 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -68.95 -11.44 60.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.45 -63.28 0.83 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.019 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.442 ' CG2' ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -56.48 -20.7 11.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 0.0 109.326 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.447 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 27.4 tt0 -65.27 -41.49 94.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.316 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.79 -19.21 32.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . . . . . . . . . . . -54.45 -50.01 68.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.445 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.91 -54.01 51.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.21 -28.77 19.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.42 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -75.21 -34.21 61.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.516 ' CG2' ' CD2' ' B' ' 672' ' ' LEU . 36.1 mm -65.73 -45.9 90.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.438 1.086 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.49 -66.02 0.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.292 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.48 -33.67 33.23 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.539 1.149 . . . . 0.0 110.968 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.482 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 8.0 m120 -76.35 -31.23 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.47 ' N ' ' O ' ' B' ' 618' ' ' ILE . 24.5 t -66.93 -55.8 16.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 27.5 p -63.54 -35.48 80.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.387 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.475 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 15.6 m -52.12 -43.09 63.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.515 HG13 ' CD2' ' A' ' 24' ' ' LEU . 0.6 OUTLIER -71.13 -33.47 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.102 . . . . 0.0 109.282 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.2 t-160 -62.95 -48.48 78.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.638 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.3 m -75.4 -37.14 60.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.996 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.475 ' HB2' ' O ' ' B' ' 624' ' ' SER . 5.0 mt -57.47 -46.97 83.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.507 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -65.96 -33.75 76.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.31 -33.42 75.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.451 ' C ' HD12 ' A' ' 20' ' ' ILE . 7.9 mm-40 -77.79 -39.44 43.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -73.2 -39.22 53.12 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.472 1.107 . . . . 0.0 111.043 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.638 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -48.73 -38.46 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.491 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -65.82 -36.63 84.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 110.317 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.483 ' O ' ' CB ' ' B' ' 639' ' ' LEU . 0.6 OUTLIER -74.34 -19.85 60.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.042 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.5 -52.79 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.47 -29.3 64.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 110.394 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 8.8 mtpp -80.03 -25.26 40.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.587 ' O ' ' N ' ' B' ' 642' ' ' ALA . 33.9 mt -95.49 -13.68 24.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.589 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -45.97 -30.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.469 ' O ' ' CG2' ' A' ' 5' ' ' THR . . . -64.71 -29.64 70.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.587 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -65.66 -18.93 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.58 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 13.7 m-90 -91.2 -38.25 12.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 108.014 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.27 65.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 77.2 145.88 2.22 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.3 p -79.73 154.86 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 0.757 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 79.36 -5.12 60.99 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.465 1.103 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.46 144.05 42.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 0.747 . . . . 0.0 110.021 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -49.42 -40.32 35.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.24 -75.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.589 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 3.4 t80 -51.58 -31.25 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.27 -54.65 44.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.78 -22.96 42.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.453 1.096 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.58 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 30.4 t -80.22 -43.39 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.539 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -52.7 -44.79 66.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 0.0 110.241 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.541 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.3 OUTLIER -67.25 -30.29 70.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 76.6 mttt -74.12 -27.54 60.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.638 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 65.8 t-105 -76.16 -56.79 4.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 108.012 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.5 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 1.9 p30 -64.26 -31.68 72.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.541 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -50.43 -89.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.486 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 62.9 p -49.93 -27.05 4.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 110.431 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.511 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.98 -85.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.238 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.496 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -43.23 -29.96 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.366 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.461 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 11.2 tp10 -60.16 -48.09 83.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.489 HD23 ' CD1' ' A' ' 28' ' ' ILE . 1.9 tp -80.65 -33.33 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.47 -40.23 90.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.487 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 2.6 p30 -76.53 -38.52 54.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.508 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -65.25 -45.66 83.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.58 ' HG ' ' CD1' ' A' ' 57' ' ' PHE . 0.5 OUTLIER -61.19 -46.97 88.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.46 -52.45 65.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -61.8 -28.66 69.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.516 ' CD2' ' CG2' ' B' ' 618' ' ' ILE . 0.3 OUTLIER -73.85 -45.09 53.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.461 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -73.67 -16.66 61.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -73.33 -33.17 64.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.513 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 52.2 m -104.51 -9.87 18.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.45 HG13 ' O ' ' B' ' 672' ' ' LEU . 7.7 mt -96.42 -55.02 6.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 30.9 t -45.33 -30.73 1.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.513 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -61.26 -23.88 65.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 110.298 179.937 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.404 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.41 -29.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -43.64 -83.9 0.02 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.544 1.152 . . . . 0.0 111.014 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.481 ' O ' ' N ' ' B' ' 684' ' ' ALA . 5.6 mt-30 -120.66 -38.77 2.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 110.308 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -39.73 -66.16 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -38.19 -30.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -90.18 -43.25 10.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.481 ' N ' ' O ' ' B' ' 682' ' ' ALA . 13.9 m -67.57 -84.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 109.988 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.3 t -160.94 -179.77 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.352 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -146.38 148.98 32.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 108.19 -20.99 29.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.978 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -94.25 -59.73 1.89 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 17.0 m -78.39 115.44 20.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.332 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.6 m -138.08 -54.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.387 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -84.95 -39.24 8.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -58.11 -53.25 60.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 0.802 . . . . 0.0 111.021 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.41 ' CZ ' ' HA ' ' B' ' 678' ' ' GLU . 0.9 OUTLIER -72.92 141.75 47.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 111.009 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.2 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.1 mtt -127.15 -179.51 4.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.421 ' CG ' HG21 ' A' ' 5' ' ' THR . 0.8 OUTLIER -91.24 -23.77 20.08 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.421 HG21 ' CG ' ' A' ' 4' ' ' LYS . 70.7 p -113.16 -5.25 13.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.576 1.172 . . . . 0.0 110.387 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -40.38 149.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.64 -25.94 65.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.432 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -71.39 -41.75 69.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.478 HG21 ' N ' ' A' ' 10' ' ' LEU . 10.9 t -75.15 -27.52 59.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 110.353 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.504 ' CB ' HG23 ' A' ' 80' ' ' VAL . 11.7 mt -74.99 -55.43 5.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.505 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -55.68 -31.79 62.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.432 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -62.16 -35.65 79.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.52 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 0.7 OUTLIER -98.78 -31.61 11.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.495 ' CB ' HD13 ' B' ' 639' ' ' LEU . . . -70.8 -42.55 70.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.8 -34.43 15.14 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.474 1.109 . . . . 0.0 111.032 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . 0.52 ' ND2' ' O ' ' A' ' 13' ' ' GLU . 7.1 p30 -83.68 -27.0 29.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.756 . . . . 0.0 109.304 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.614 ' O ' ' N ' ' A' ' 20' ' ' ILE . 93.6 t80 -75.82 -55.5 5.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.976 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 5.5 mt-10 -38.01 -32.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' PHE . 2.0 ttt180 -73.54 -40.92 63.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.614 ' N ' ' O ' ' A' ' 17' ' ' PHE . 16.7 mt -66.94 -41.94 88.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.401 ' HA ' HD12 ' A' ' 68' ' ' LEU . 7.1 t -61.76 -54.65 39.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 0.0 109.97 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -59.04 -41.06 96.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -67.09 -41.22 86.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.52 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 4.1 mt -56.74 -47.65 79.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -67.73 -38.87 84.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.449 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.4 m -57.79 -45.53 85.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.375 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.511 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 66.2 mm-40 -68.08 -42.72 79.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 2.8 mt -59.31 -54.34 35.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.123 . . . . 0.0 109.321 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -56.99 -39.89 75.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.508 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -55.32 -48.5 74.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.461 HG11 ' CE2' ' A' ' 57' ' ' PHE . 9.5 t -63.51 -54.02 37.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -48.64 -43.71 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 110.32 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.89 -54.76 9.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.451 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.01 -44.47 70.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.419 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.44 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -55.18 -22.24 16.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.2 -49.65 24.36 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.558 1.161 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.493 ' HB3' ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -68.52 -36.78 79.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 0.741 . . . . 0.0 109.985 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.552 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -58.97 -70.97 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.452 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -49.74 -34.41 18.93 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.307 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -81.17 2.19 82.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 110.97 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.598 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -145.22 106.63 4.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 0.751 . . . . 0.0 110.318 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.625 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 73.1 m95 -164.05 165.71 22.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 108.039 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.407 ' NH2' ' HA ' ' B' ' 687' ' ' GLU . 0.0 OUTLIER -93.74 -89.73 0.21 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 110.314 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -159.85 29.01 0.37 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -150.39 -51.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 0.723 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.421 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -73.62 -25.21 60.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.625 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -60.02 -68.01 1.88 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.0 p -55.82 -28.81 58.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.433 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.525 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -69.89 -53.31 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.518 ' N ' HG23 ' B' ' 675' ' ' THR . . . -72.03 -55.22 7.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.8 OUTLIER -40.19 -55.29 2.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.331 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -61.0 -51.35 69.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.412 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -55.2 -30.07 59.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.503 HG21 ' CD2' ' B' ' 672' ' ' LEU . 57.4 t -72.64 -56.42 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 42.9 t -49.96 -54.74 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 mpt_? -54.2 -50.8 66.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.515 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 1.7 t80 -60.59 -44.57 96.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.482 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 2.5 mt-30 -55.07 -58.54 7.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.415 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 48.8 mm-40 -53.9 -34.01 58.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.487 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -75.51 -29.12 59.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.415 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.63 -55.67 31.07 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.566 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.4 OUTLIER -55.62 -50.77 69.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.0 mmmt -49.83 -40.12 40.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.537 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -73.97 -36.48 64.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.251 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.52 -35.04 72.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -65.72 -55.31 17.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.412 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -68.67 -27.96 66.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.537 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 8.5 tp -75.39 -46.4 33.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 19.7 t70 -67.81 -50.78 54.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.522 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.6 pt-20 -51.82 -48.22 63.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.522 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 46.6 mt -62.9 -51.85 66.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.4 ' O ' ' HG3' ' A' ' 76' ' ' ARG . 29.8 p -60.97 -18.98 60.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 12.3 m -93.51 -32.36 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.358 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -49.83 -54.29 20.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.44 ' O ' HG22 ' A' ' 80' ' ' VAL . 1.8 mp -54.04 -48.31 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.4 ' HG3' ' O ' ' A' ' 72' ' ' SER . 8.3 mtm180 -51.78 -41.24 61.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.314 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.8 mm-40 -76.45 -18.49 58.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -64.3 -21.83 66.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.6 19.0 5.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.504 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.1 t -97.68 90.89 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 0.77 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -142.52 10.38 1.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.098 . . . . 0.0 110.298 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.579 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 15.5 p90 -152.4 82.54 1.24 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 111.036 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.505 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.5 OUTLIER -132.61 -60.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.016 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.415 ' HB2' ' NH1' ' A' ' 84' ' ' ARG . 8.2 mtm105 -88.66 18.68 4.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.117 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -72.99 58.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -98.22 -38.85 9.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 90' ' ' GLN . 1.5 tt0 -88.39 8.51 27.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.3 tm-20 -51.27 -32.1 23.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 26.3 tt0 -91.93 19.02 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.28 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 87' ' ' GLU . 3.9 pt20 -41.7 -37.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 110.307 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -44.06 -53.54 6.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -40.64 -59.32 1.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.573 1.171 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.3 tt -74.71 61.95 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.45 -48.21 7.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.987 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 67.3 p -63.73 -42.88 97.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.025 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -91.92 27.82 2.0 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 14.5 ptt? -45.72 167.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -85.63 -78.03 1.19 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.438 1.086 . . . . 0.0 111.004 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 111.035 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.494 0.188 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.4 t -47.49 -38.62 14.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -140.45 110.54 6.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.62 -32.42 71.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.273 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 19.9 pt20 -54.73 -36.85 65.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.563 ' CD2' ' O ' ' B' ' 606' ' ' TRP . 53.1 p-90 -169.06 99.58 0.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 108.006 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 31.9 t30 -70.77 152.5 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -68.1 -60.47 2.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.951 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -57.28 -18.29 15.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -85.61 -63.82 1.53 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.118 . . . . 0.0 110.993 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.538 HG22 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -58.37 -24.66 25.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -68.75 -55.7 10.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.93 -15.85 56.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -47.56 -52.57 17.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.493 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -57.65 -48.35 79.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.47 -30.2 39.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.412 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -75.01 -39.33 61.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.451 HD12 ' CG2' ' A' ' 34' ' ' THR . 50.8 mm -60.64 -44.93 98.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.43 -60.13 3.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.75 -33.11 59.37 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.55 1.156 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.412 ' OD1' ' O ' ' B' ' 617' ' ' ALA . 12.9 m120 -76.27 -36.7 58.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.519 HG22 ' CB ' ' B' ' 673' ' ' ALA . 41.6 t -60.18 -57.1 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.9 p -59.36 -34.61 72.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.511 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -54.71 -51.44 65.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.998 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.466 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -67.46 -30.93 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.9 t-160 -56.26 -52.74 63.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.604 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 627' ' ' SER . . . . . 0.403 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.0 OUTLIER -78.91 -46.6 18.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.011 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.52 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 3.2 mt -42.2 -53.57 4.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.499 ' CD2' HD12 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.17 -44.98 61.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.9 OUTLIER -68.42 -26.92 65.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 109.348 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.409 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.2 mm-40 -74.54 -46.65 37.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -72.78 -37.22 57.41 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.469 1.106 . . . . 0.0 110.986 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -53.63 -34.88 60.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 0.78 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.511 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 10.2 mm-40 -67.06 -26.15 66.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.276 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.475 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -84.07 -34.69 24.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.014 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -43.96 -52.45 6.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 637' ' ' THR . . . . . 0.472 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.0 OUTLIER -63.36 -28.28 69.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.52 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 12.5 mttt -76.33 -44.96 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.554 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.6 mm? -76.0 -16.99 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.54 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -45.74 -35.94 4.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.492 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -61.39 -29.64 70.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -63.32 -26.22 68.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.553 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 17.2 m-90 -83.66 -35.92 24.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 107.984 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.99 41.15 0.15 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.492 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 115.84 160.66 12.5 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 3.8 p -101.03 57.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 0.77 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . -171.15 -36.56 0.03 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.097 . . . . 0.0 110.997 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.84 146.97 0.7 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.475 0.75 . . . . 0.0 110.045 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -54.11 -33.17 57.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.95 -72.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.54 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 2.9 t80 -51.05 -33.46 25.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 4.0 mt-30 -58.27 -54.53 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.291 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.468 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -56.68 -21.77 37.21 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.553 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 24.1 t -81.43 -41.65 19.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.542 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -52.67 -51.1 61.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.471 ' O ' ' N ' ' B' ' 660' ' ' ALA . 3.9 pt20 -65.13 -41.53 94.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.417 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 62.0 mttt -61.81 -31.12 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.646 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 34.6 t-105 -73.41 -53.69 10.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 107.991 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.483 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.2 OUTLIER -63.42 -30.91 71.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -52.77 -87.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 80.5 p -49.55 -25.02 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.369 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.483 ' HB1' ' CD1' ' B' ' 629' ' ' LEU . . . -56.21 -83.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.483 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.66 -27.92 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.487 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 26.8 tp10 -62.44 -49.94 73.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.42 HD11 ' O ' ' B' ' 665' ' ' LEU . 2.6 tm? -75.37 -33.5 61.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -64.38 -54.45 32.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -56.5 -51.86 66.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.515 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.8 -44.2 58.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.503 ' CD2' HG21 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -59.43 -42.94 93.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 109.303 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.523 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 3.8 mt-30 -57.4 -52.63 64.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . 0.443 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 1.8 t30 -70.54 -24.4 62.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.503 ' CD2' HG21 ' A' ' 54' ' ' VAL . 2.5 tm? -75.75 -46.01 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.519 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -80.82 -24.65 38.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.3 OUTLIER -64.8 -27.77 69.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 110.322 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.525 HG23 ' CB ' ' A' ' 49' ' ' ALA . 35.7 m -106.48 -10.87 16.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.543 ' O ' ' N ' ' B' ' 679' ' ' ALA . 8.4 mt -97.59 -54.53 6.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 30.4 t -41.66 -30.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.048 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.438 ' C ' ' N ' ' B' ' 680' ' ' GLY . 14.7 pt-20 -65.33 -39.33 92.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.543 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.89 -30.17 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.0 109.324 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.438 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.15 -81.03 0.03 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 8.9 tt0 -115.61 -34.24 4.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 0.79 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.466 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -45.22 -70.53 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 109.242 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.401 ' C ' ' O ' ' B' ' 682' ' ' ALA . 0.3 OUTLIER -37.34 -30.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.38 -48.17 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.353 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.466 ' N ' ' O ' ' B' ' 682' ' ' ALA . 73.7 m -36.8 -73.0 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -160.72 154.08 21.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.39 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . 0.407 ' HA ' ' NH2' ' A' ' 43' ' ' ARG . 0.9 OUTLIER -81.24 124.54 29.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 97.94 2.03 58.39 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.436 1.085 . . . . 0.0 110.987 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . 0.594 ' O ' ' CZ ' ' B' ' 694' ' ' PHE . 28.9 t-20 -98.51 5.86 47.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 0.765 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 3.1 m -78.82 -171.61 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 5.2 t -38.96 -34.32 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.392 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -48.66 -31.04 9.27 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 1.6 tmm? -101.58 -58.83 1.81 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.041 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.594 ' CZ ' ' O ' ' B' ' 689' ' ' ASN . 24.4 m-85 -39.09 126.51 1.64 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.99 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -64.26 -74.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.3 mtt -128.46 165.69 20.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 111.019 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 pttt -100.18 -17.78 17.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.48 ' CG2' ' HB1' ' B' ' 641' ' ' ALA . 45.5 p -102.49 -17.08 15.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.383 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.403 ' CB ' HG23 ' A' ' 9' ' ' THR . 0.7 OUTLIER -42.38 138.42 1.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -61.48 -26.55 67.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.7 56.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.432 HG21 ' N ' ' A' ' 10' ' ' LEU . 15.1 t -69.07 -31.27 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.409 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.499 ' CB ' HG23 ' A' ' 80' ' ' VAL . 42.7 mt -70.42 -48.39 56.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.3 -28.41 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -36.34 84.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 68.8 mm-40 -97.91 -34.98 10.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.439 ' N ' HD13 ' B' ' 639' ' ' LEU . . . -59.8 -50.2 74.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.28 -32.17 21.23 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -77.54 -31.01 53.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.598 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 90.7 t80 -74.03 -55.09 6.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.9 OUTLIER -38.27 -33.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.525 ' N ' ' O ' ' A' ' 17' ' ' PHE . 30.0 mt -57.24 -51.39 69.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.0 m -57.95 -44.94 87.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 109.975 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.65 -59.81 10.09 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 27.9 m-20 -55.13 -38.41 68.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 0.762 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.492 HD23 ' CD2' ' B' ' 629' ' ' LEU . 4.1 mt -54.87 -45.13 74.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.475 ' CD ' ' HE2' ' A' ' 65' ' ' LYS . 2.1 mtmm -66.37 -45.49 79.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.472 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 0.9 OUTLIER -52.32 -56.17 16.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.419 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.409 ' OE1' ' OG ' ' B' ' 624' ' ' SER . 28.4 mm-40 -53.75 -51.01 64.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 21.2 mt -51.09 -42.24 24.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.76 -41.88 99.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.472 ' HG2' ' O ' ' A' ' 26' ' ' THR . 59.2 mm-40 -54.67 -54.19 44.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.489 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 42.0 t -60.14 -57.75 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 -46.44 -41.15 13.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.2 -55.47 5.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.472 HG22 ' CB ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.12 -47.88 68.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.483 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.9 -25.75 12.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.8 -47.9 30.5 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.435 1.085 . . . . 0.0 110.99 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.2 -33.07 73.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 0.0 109.974 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.597 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -66.01 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.483 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.7 -27.71 7.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.345 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.408 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.19 -0.37 82.93 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.595 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -141.24 103.94 4.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.604 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 70.3 m95 -163.79 144.35 8.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 108.022 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -74.33 -91.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 1.125 . . . . 0.0 110.259 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -158.76 43.73 0.47 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -161.81 -56.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.279 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.486 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -71.24 -23.52 62.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.604 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -59.4 -68.2 1.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.47 1.106 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 63.2 p -56.5 -28.45 59.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 0.795 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.5 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -71.48 -54.06 11.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.515 ' N ' HG23 ' B' ' 675' ' ' THR . . . -71.69 -56.83 5.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.515 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.9 OUTLIER -41.38 -53.46 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.433 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -64.51 -44.59 90.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -58.75 -31.76 68.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.488 HG21 ' CD2' ' B' ' 672' ' ' LEU . 38.1 t -72.22 -55.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 25.4 t -49.34 -54.35 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.0 mtp180 -55.46 -50.0 70.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.523 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -59.84 -44.38 94.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.956 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.436 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -57.15 -57.51 12.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 110.293 -179.957 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 mm-40 -51.93 -36.02 47.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.482 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -71.35 -33.4 69.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.497 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.15 -55.06 37.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.421 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 10.1 m-80 -49.75 -53.68 23.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.254 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.13 -39.78 21.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.505 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.5 OUTLIER -70.53 -42.44 71.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.479 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -53.65 -40.83 66.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.419 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 14.3 tp60 -67.97 -55.12 13.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.325 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.476 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -58.53 -24.63 61.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.505 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 2.7 tp -72.1 -60.24 2.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.511 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.48 -50.59 72.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.164 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.523 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.5 pt-20 -45.72 -47.58 15.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.598 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 54.1 mt -74.72 -52.98 17.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -53.34 -24.81 12.97 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.8 m -91.52 -34.65 14.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.438 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.503 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -50.48 -26.31 4.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.506 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 16.0 mm -70.87 -55.73 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 0.0 109.265 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.434 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -55.87 -30.24 61.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.32 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -77.89 -25.31 48.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.458 ' CB ' ' O ' ' B' ' 642' ' ' ALA . . . -63.75 -24.27 67.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.81 18.23 6.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.499 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.1 t -91.21 90.99 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.4 pt20 -140.13 10.1 2.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.552 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.6 p90 -154.36 88.94 1.24 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.4 t -142.92 -55.09 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.019 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.2 mtp180 -88.37 18.26 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.16 58.12 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -123.3 34.65 5.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -93.65 10.12 34.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -53.38 -49.08 67.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -92.01 11.4 25.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -88.57 -20.54 24.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 3.2 pt20 -83.58 -15.79 47.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.332 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -85.12 -28.25 25.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.24 56.92 0.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 16.1 t -142.55 -64.57 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 110.03 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 15.2 p -54.31 -38.67 66.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -64.2 -69.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -50.16 109.49 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -173.94 89.77 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 30.1 p90 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 0.0 111.027 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 CA-C-O 120.449 0.166 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 9.1 t -55.64 -38.43 69.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.368 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -139.98 112.36 7.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -64.07 -30.28 71.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.329 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -43.05 -50.16 6.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.516 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 19.2 p-90 -155.37 103.1 2.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 12.0 t30 -71.38 99.98 2.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.595 ' CG ' ' N ' ' B' ' 609' ' ' ALA . 0.4 OUTLIER -54.74 -44.68 73.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.982 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . 0.595 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -66.86 -11.78 56.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.49 -51.75 1.4 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.565 1.166 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.532 HG12 HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -69.28 -22.23 25.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.444 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 28.3 tt0 -70.92 -47.4 59.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.34 -22.93 40.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.472 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -47.04 -51.24 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.513 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -52.73 -54.25 36.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.85 42.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.937 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -71.46 -37.5 71.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.359 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.486 HG13 ' CG2' ' B' ' 676' ' ' ILE . 25.3 mm -61.43 -43.08 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -57.08 -59.6 4.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.15 -33.91 61.76 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.489 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 3.6 m120 -75.59 -31.41 59.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.482 HG21 ' CD2' ' B' ' 669' ' ' LEU . 38.8 t -67.27 -55.22 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 69.7 p -59.82 -36.87 77.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.382 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.469 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 57.2 m -51.61 -49.0 63.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.448 HD12 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -71.5 -29.92 37.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.5 t-160 -59.65 -48.32 82.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.568 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 m -80.66 -45.2 17.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.486 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 2.0 mt -44.14 -56.29 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.505 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -52.18 -44.65 64.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -64.87 -27.77 69.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.417 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.2 mm-40 -74.88 -49.61 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.442 ' HA3' ' CD1' ' A' ' 20' ' ' ILE . . . -68.5 -34.82 80.06 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.639 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.86 -32.35 63.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 0.81 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -71.83 -22.58 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.511 ' O ' ' CD2' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -89.79 -24.16 21.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.974 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.35 -52.01 64.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -66.74 -19.87 65.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.401 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 27.1 mtmt -86.82 -33.96 19.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.52 ' O ' ' N ' ' B' ' 642' ' ' ALA . 0.8 OUTLIER -89.01 -11.27 44.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.594 ' HB2' ' CG ' ' B' ' 651' ' ' TYR . . . -45.11 -45.16 11.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.48 ' HB1' ' CG2' ' A' ' 5' ' ' THR . . . -53.89 -30.63 46.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.52 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.56 -24.15 63.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.613 ' CZ2' HG12 ' B' ' 654' ' ' VAL . 20.1 m-90 -92.08 -15.12 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 108.003 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.36 -20.71 3.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 168.81 -179.73 41.46 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.448 ' HA ' ' CB ' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -108.58 68.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.751 . . . . 0.0 110.031 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 169.49 -31.15 0.16 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.56 145.13 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.961 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.01 -36.37 28.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.301 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.01 -71.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.594 ' CG ' ' HB2' ' B' ' 640' ' ' ALA . 3.6 t80 -52.22 -34.46 45.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 110.96 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -57.64 -53.71 55.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.402 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -55.99 -25.01 44.69 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.449 1.093 . . . . 0.0 111.039 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.613 HG12 ' CZ2' ' B' ' 643' ' ' TRP . 38.5 t -79.11 -47.37 22.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.453 0.737 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.525 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -49.01 -39.43 26.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.548 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -71.39 -36.68 71.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.402 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 33.3 mtmt -67.56 -36.49 81.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.639 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 27.9 t-105 -67.48 -57.28 6.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.133 . . . . 0.0 108.023 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.518 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.1 OUTLIER -64.61 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.548 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -51.87 -89.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 67.6 p -49.83 -25.81 3.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.536 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.53 -84.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.518 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.99 -28.13 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 110.413 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.482 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.6 tp10 -63.39 -50.92 67.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.273 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.572 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.9 tm? -77.34 -25.01 50.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -70.91 -52.34 20.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.473 ' ND2' ' O ' ' B' ' 663' ' ' THR . 79.4 m-20 -59.77 -52.63 64.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.523 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -49.89 -46.23 51.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.572 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -60.42 -38.27 83.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.1 mt-30 -63.66 -52.03 62.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -71.13 -24.9 62.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.488 ' CD2' HG21 ' A' ' 54' ' ' VAL . 1.5 tm? -73.89 -41.98 61.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.464 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -82.9 -16.51 47.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.5 mmt180 -69.99 -28.56 65.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.515 HG23 ' N ' ' A' ' 50' ' ' ALA . 31.8 m -105.55 -9.93 17.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.374 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.513 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 10.0 mt -96.52 -52.49 9.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.251 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 81.0 p -45.48 -29.42 1.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.513 ' HB3' ' CE1' ' B' ' 694' ' ' PHE . 0.1 OUTLIER -65.03 -21.78 66.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.457 ' HB1' ' CB ' ' B' ' 615' ' ' ALA . . . -47.12 -38.72 12.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -37.97 -83.14 0.01 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.6 1.188 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' B' ' 684' ' ' ALA . 3.9 mt-30 -120.52 -41.28 2.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.473 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -40.71 -68.07 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.432 ' CB ' ' HA ' ' B' ' 679' ' ' ALA . 12.1 ttp -39.84 -27.5 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -92.33 -42.22 9.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.473 ' N ' ' O ' ' B' ' 682' ' ' ALA . 58.1 m -71.72 -82.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.997 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -159.8 147.4 16.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.6 tm-20 -66.2 112.86 4.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 90.85 26.84 21.15 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.471 1.107 . . . . 0.0 111.003 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -82.27 -61.09 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.767 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.581 ' O ' ' CD1' ' B' ' 694' ' ' PHE . 3.3 m -83.18 144.57 9.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 27.4 m -118.14 -41.69 2.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.408 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -55.74 -36.17 64.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.433 ' O ' ' N ' ' B' ' 695' ' ' ALA . 0.0 OUTLIER -79.11 -38.5 36.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 0.755 . . . . 0.0 110.995 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' B' ' 690' ' ' VAL . 4.6 m-85 -58.39 83.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' B' ' 693' ' ' MET . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -137.08 -67.19 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 110.279 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.494 ' O ' ' CG ' ' A' ' 3' ' ' MET . 1.4 ptt? -122.64 73.75 1.15 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.65 -30.2 12.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 2.6 p -105.87 -5.05 20.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.446 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -40.17 142.25 0.4 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.482 ' CB ' ' CE1' ' A' ' 82' ' ' TYR . . . -67.15 -20.19 65.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.3 -48.38 14.21 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.9 t -66.22 -33.99 77.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.438 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.455 ' O ' ' N ' ' A' ' 14' ' ' ALA . 19.6 mt -69.18 -53.66 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.475 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -60.31 -26.84 66.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -34.44 75.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.263 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.1 mm-40 -98.44 -33.57 10.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.276 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.476 ' CB ' HG22 ' A' ' 75' ' ' ILE . . . -61.48 -56.53 19.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.39 -30.95 19.91 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.472 1.108 . . . . 0.0 110.951 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -78.32 -29.37 47.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.595 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 90.9 t80 -74.83 -56.41 4.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.416 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.16 -34.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.283 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -71.93 -48.64 43.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.519 ' N ' ' O ' ' A' ' 17' ' ' PHE . 31.4 mt -54.22 -50.43 55.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.359 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.503 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 2.0 t -58.09 -49.55 76.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -52.84 -59.81 8.82 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.476 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -55.82 -50.08 71.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.498 ' CD1' ' HB3' ' B' ' 628' ' ' LEU . 8.1 tp -48.51 -38.14 19.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.503 ' CG ' ' O ' ' A' ' 21' ' ' SER . 0.3 OUTLIER -73.64 -36.82 65.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.422 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.0 OUTLIER -57.67 -45.84 85.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.399 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.591 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.0 mp0 -68.8 -50.17 52.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.47 ' CG2' ' HE2' ' A' ' 65' ' ' LYS . 74.9 mt -51.21 -51.36 23.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.56 -40.34 91.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.41 ' O ' ' HB ' ' A' ' 34' ' ' THR . 32.0 mt-30 -58.22 -48.32 80.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.259 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.484 HG11 ' CD1' ' B' ' 618' ' ' ILE . 39.1 t -63.92 -54.34 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -47.33 -39.78 15.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.04 -53.09 7.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.981 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.495 HG22 ' CB ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.25 -44.61 68.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.432 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.464 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.88 -30.38 33.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.79 -46.27 31.36 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.426 ' O ' HG13 ' B' ' 611' ' ' ILE . 12.7 m -68.14 -35.98 78.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.456 ' O ' ' NE1' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -62.58 -64.48 0.91 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.464 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -51.39 -21.74 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -90.19 -1.03 76.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.505 1.128 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.647 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -139.99 99.75 3.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 0.755 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.648 ' CD1' ' HA3' ' A' ' 47' ' ' GLY . 55.5 m95 -161.8 178.8 8.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.008 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.408 ' C ' ' H ' ' A' ' 45' ' ' ALA . 0.6 OUTLIER 177.79 -61.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.315 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . 0.62 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -68.7 48.93 0.46 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.528 1.142 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.408 ' H ' ' C ' ' A' ' 43' ' ' ARG . . . 64.23 -7.67 0.22 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 0.772 . . . . 0.0 109.259 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.629 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -55.92 -20.68 16.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.648 ' HA3' ' CD1' ' A' ' 42' ' ' TRP . . . -74.07 -64.78 2.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.5 p -50.26 -27.13 5.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.361 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.519 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -76.75 -51.5 11.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.481 ' N ' HG23 ' B' ' 675' ' ' THR . . . -74.09 -59.31 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.097 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.579 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER -40.3 -43.08 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.435 ' HB2' ' CZ ' ' A' ' 56' ' ' ARG . . . -68.23 -51.74 41.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.49 -31.04 55.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.469 ' CG2' HD13 ' B' ' 672' ' ' LEU . 9.4 t -72.63 -51.69 26.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.3 t -50.97 -54.43 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.435 ' CZ ' ' HB2' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -55.11 -53.26 58.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.355 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.546 ' CD1' HD13 ' B' ' 665' ' ' LEU . 1.3 t80 -58.97 -44.88 91.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.993 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.451 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -54.91 -56.82 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 110.302 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.432 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -56.11 -28.9 59.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.484 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.55 -29.17 33.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.446 ' N ' HD11 ' B' ' 665' ' ' LEU . . . -55.94 -39.09 71.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.303 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.432 ' ND2' ' HA ' ' A' ' 59' ' ' GLU . 1.3 m-80 -71.59 -48.53 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.6 -44.01 46.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.519 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.2 OUTLIER -70.56 -44.48 67.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.478 ' HG3' ' CD ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -55.1 -31.07 60.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.465 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 61.9 tp60 -71.98 -55.93 6.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.324 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.409 ' HG2' ' O ' ' B' ' 657' ' ' LYS . 0.3 OUTLIER -62.38 -24.39 67.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.485 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 4.7 tp -69.87 -59.67 2.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.41 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.88 -53.49 53.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.521 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.7 pt-20 -44.45 -47.11 9.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 110.264 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.595 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 80.8 mt -73.29 -41.03 57.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.421 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 1.7 p -60.62 -28.05 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.41 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -92.11 -31.5 15.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.421 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.403 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.1 m-80 -49.92 -29.57 8.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.476 HG22 ' CB ' ' A' ' 14' ' ' ALA . 9.6 mm -74.07 -44.34 50.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -39.4 63.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -75.46 -21.0 58.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -63.28 -21.95 66.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 105.69 18.94 10.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.475 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 4.8 t -88.27 91.77 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 109.271 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 46.6 mt-30 -138.31 10.11 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.259 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.552 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 0.8 OUTLIER -165.5 120.13 1.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.971 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.7 t -143.66 -61.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.972 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 82.8 mtt85 -87.57 -81.8 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -120.94 -80.3 0.62 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.409 ' O ' ' C ' ' A' ' 87' ' ' GLU . 0.1 OUTLIER -130.27 43.21 3.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 86' ' ' ASP . 1.7 tp10 -37.47 -42.69 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.6 tm-20 -61.4 -52.98 62.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.291 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.415 ' HG2' ' O ' ' A' ' 94' ' ' SER . 1.8 tp-100 -91.5 25.13 2.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.232 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 91' ' ' GLN . 51.2 tt0 -46.0 -23.27 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . 0.414 ' C ' ' O ' ' A' ' 90' ' ' GLN . 1.7 mm-40 -37.18 -70.78 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -121.59 -82.15 0.65 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.9 mp -122.35 -99.82 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.415 ' O ' ' HG2' ' A' ' 89' ' ' GLN . 2.1 t -147.4 -76.76 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.986 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 30.9 t -91.77 -19.93 22.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -68.22 -45.38 73.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.152 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.6 tmt? -56.69 136.89 54.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 103.68 -106.07 2.76 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.531 0.783 . . . . 0.0 110.956 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.479 0.18 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 2.9 m -42.5 -32.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -156.3 123.71 5.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.319 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 24.4 pt20 -61.72 -39.04 90.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 110.329 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mm100 -40.38 -53.59 2.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.32 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.559 ' CD2' ' O ' ' B' ' 606' ' ' TRP . 54.9 p-90 -148.1 102.08 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 108.016 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 2.3 m-20 -72.84 141.91 47.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.474 ' C ' ' CD1' ' B' ' 608' ' ' PHE . 6.8 p90 -56.63 -23.28 40.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . 0.414 ' N ' ' CD1' ' B' ' 608' ' ' PHE . . . -91.35 -6.64 52.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.457 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -99.61 -49.12 1.56 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.455 HD13 ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -66.02 -30.46 50.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -68.41 -55.47 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.55 -16.68 59.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.138 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.495 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -52.01 -51.65 55.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.464 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -54.77 -52.07 63.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.85 -29.87 43.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.997 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.45 -37.41 63.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.49 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 49.6 mm -62.49 -47.01 95.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -56.0 -65.75 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -52.46 -33.08 39.48 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 6.7 m120 -76.1 -32.62 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 0.759 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 37.3 t -65.69 -55.49 19.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.7 p -58.46 -39.55 80.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.554 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 23.7 m -50.76 -48.16 59.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.044 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.449 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -70.83 -29.99 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.1 t-160 -60.13 -46.11 90.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 5.2 m -81.97 -48.03 11.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.046 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.591 ' CD1' ' OE1' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -43.03 -53.65 4.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.486 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -51.52 -43.75 62.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.05 -26.21 66.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.409 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.8 mt-10 -75.02 -45.11 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -73.7 -37.21 52.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.118 . . . . 0.0 111.038 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.678 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.7 tptt -52.55 -35.99 54.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.5 mt-30 -67.28 -31.93 72.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.291 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.477 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -81.51 -19.39 42.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.012 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -63.03 -52.57 62.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -30.43 66.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 32.0 mtmt -79.13 -22.9 44.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.534 ' O ' ' N ' ' B' ' 642' ' ' ALA . 13.5 mt -102.53 -10.19 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.581 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.85 -40.88 10.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.404 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -55.96 -30.68 62.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.534 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -58.36 -22.33 53.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.54 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 15.2 m-90 -92.51 -16.42 25.8 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.73 -20.45 3.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.404 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 167.9 -176.09 42.59 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 5.2 p -111.98 67.6 0.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 0.771 . . . . 0.0 110.018 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 173.92 -33.03 0.11 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.1 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.01 142.12 12.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.0 tp10 -49.53 -35.44 20.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.5 -71.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.581 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.1 t80 -52.53 -34.59 50.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -56.8 -54.7 43.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.432 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -56.43 -24.8 47.46 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.984 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.54 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 41.9 t -79.88 -40.5 20.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.483 0.754 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.515 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -57.81 -50.46 73.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.432 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 5.7 pt20 -65.87 -44.72 84.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.409 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 44.0 mtmt -59.97 -26.7 66.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.678 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 41.1 t-105 -72.47 -54.26 9.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 108.022 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.565 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -64.78 -39.17 93.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.467 ' O ' HG21 ' B' ' 663' ' ' THR . . . -41.89 -85.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.25 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.519 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 39.0 p -52.21 -35.22 48.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 110.418 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.565 ' HB3' ' HA ' ' B' ' 659' ' ' ASP . . . -52.57 -83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.509 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 1.2 t -43.92 -31.61 0.92 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.59 1.181 . . . . 0.0 110.435 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.7 tp10 -59.24 -48.62 80.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.546 HD13 ' CD1' ' A' ' 57' ' ' PHE . 4.2 tp -80.03 -30.61 39.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.32 98.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.7 p30 -74.31 -36.4 63.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.495 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -67.62 -43.75 79.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.472 ' CD2' HG21 ' B' ' 622' ' ' VAL . 0.6 OUTLIER -63.14 -41.82 99.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -66.41 -53.72 32.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.32 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 48.1 t30 -61.32 -28.61 69.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.469 HD13 ' CG2' ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.7 -46.09 48.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.424 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -72.09 -19.33 61.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.113 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.43 ' CD ' ' C ' ' B' ' 695' ' ' ALA . 8.1 mtt-85 -70.92 -31.16 67.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.329 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.519 HG23 ' CB ' ' A' ' 49' ' ' ALA . 32.6 m -106.26 -10.69 16.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.445 1.091 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.548 ' O ' ' N ' ' B' ' 679' ' ' ALA . 6.2 mt -95.66 -55.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.424 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 36.9 t -43.72 -29.59 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.516 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.39 -29.73 70.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.548 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -44.82 -26.99 0.46 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.418 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.25 -84.02 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.532 1.145 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -120.44 -13.08 8.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.491 ' CB ' ' HB2' ' B' ' 678' ' ' GLU . . . -52.26 -62.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 2.3 mmm -45.28 -23.25 0.17 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -90.58 -40.36 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.414 ' N ' ' O ' ' B' ' 682' ' ' ALA . 18.1 m -51.53 -82.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 686' ' ' THR . . . . . 0.42 ' CG2' ' N ' ' B' ' 687' ' ' GLU . 0.3 OUTLIER -171.58 168.56 6.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 110.382 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . 0.42 ' N ' ' CG2' ' B' ' 686' ' ' THR . 1.8 pt-20 -83.34 112.44 19.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 90.16 8.05 67.1 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 17.3 t-20 -60.85 -60.68 3.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 0.78 . . . . 0.0 109.24 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 27.1 m -80.22 130.33 36.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -140.74 -48.7 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 110.383 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -75.99 -68.02 1.61 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.47 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 10.4 ptm -48.53 -42.02 31.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 110.964 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.412 ' CE2' ' HA ' ' B' ' 678' ' ' GLU . 3.0 m-85 -108.48 91.73 3.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . 0.43 ' C ' ' CD ' ' B' ' 674' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -104.81 -45.54 4.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 18.7 mmt -73.09 71.76 1.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.986 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.04 -18.49 16.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 69.4 p -115.62 -7.26 12.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.374 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -41.93 145.46 0.34 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -62.01 -19.89 63.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.431 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -63.54 -46.64 85.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.438 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -75.64 -47.06 28.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 110.446 179.949 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.563 ' O ' ' N ' ' A' ' 14' ' ' ALA . 15.6 mt -55.77 -51.56 66.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.426 ' N ' HG22 ' A' ' 80' ' ' VAL . . . -59.98 -28.32 67.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.431 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.23 -34.01 59.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.45 ' O ' ' ND2' ' A' ' 16' ' ' ASN . 4.3 mt-10 -90.81 -56.44 3.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.563 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.17 -35.56 59.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.86 -44.48 81.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.96 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . 0.452 ' OD1' ' N ' ' A' ' 17' ' ' PHE . 8.8 p30 -76.52 -30.54 57.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 0.757 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.589 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.8 t80 -67.1 -52.78 37.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 111.053 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.29 -30.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -75.62 -41.07 55.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.337 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.589 ' N ' ' O ' ' A' ' 17' ' ' PHE . 16.6 mt -67.44 -45.49 85.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.491 ' HA ' ' CD1' ' A' ' 68' ' ' LEU . 3.3 t -61.65 -55.1 34.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.026 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.85 -46.46 92.36 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 43.8 t0 -62.98 -36.92 85.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 0.76 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.519 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 4.2 mt -59.33 -53.8 54.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 ttpp -61.68 -37.42 84.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.409 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.7 m -55.7 -56.52 19.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.376 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.426 ' N ' HE21 ' A' ' 27' ' ' GLN . 7.3 mm-40 -55.5 -47.69 75.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.25 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.454 ' CG1' HD13 ' B' ' 665' ' ' LEU . 1.1 mt -52.43 -44.83 44.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -42.78 99.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.447 ' O ' ' HB ' ' A' ' 34' ' ' THR . 32.3 mm-40 -55.62 -50.67 69.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.301 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.511 HG13 ' CE2' ' A' ' 57' ' ' PHE . 19.8 t -62.02 -56.48 17.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.419 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 19.2 mt-10 -47.53 -40.85 19.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.298 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -55.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.493 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.05 -41.96 65.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.462 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -55.81 -17.96 7.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.43 -59.73 6.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -59.55 -33.98 72.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.462 HD12 ' CD1' ' B' ' 611' ' ' ILE . 0.7 OUTLIER -61.72 -71.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.462 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.21 -21.36 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 110.35 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.529 ' O ' ' CD1' ' B' ' 606' ' ' TRP . . . -89.67 0.67 80.36 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.671 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -148.61 113.7 5.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 0.0 110.338 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.673 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 58.6 m95 -166.92 174.79 8.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 107.999 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.519 ' O ' ' N ' ' A' ' 45' ' ' ALA . 0.1 OUTLIER -174.78 -63.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . 0.69 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -65.51 51.62 0.14 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' A' ' 43' ' ' ARG . . . 60.66 -7.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.69 ' H ' ' C ' ' A' ' 44' ' ' GLY . . . -55.79 -21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.635 ' HA3' ' CD1' ' A' ' 42' ' ' TRP . . . -72.2 -66.51 2.07 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.534 1.146 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 40.3 p -51.25 -28.23 11.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 0.742 . . . . 0.0 110.403 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.534 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -75.3 -52.81 9.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.503 ' N ' HG23 ' B' ' 675' ' ' THR . . . -73.43 -58.04 3.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.607 ' N ' ' O ' ' A' ' 47' ' ' GLY . 1.1 tm0? -39.71 -51.86 2.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.287 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.444 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -62.71 -48.0 81.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.458 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.68 -27.96 66.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.16 . . . . 0.0 109.256 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.48 ' N ' ' O ' ' A' ' 50' ' ' ALA . 59.9 t -74.2 -39.09 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.4 t -66.01 -53.17 40.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 -55.41 -49.84 71.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.256 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.511 ' CE2' HG13 ' A' ' 31' ' ' VAL . 1.2 t80 -62.9 -43.55 98.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 110.984 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.428 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.9 mm-40 -57.58 -58.99 5.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.27 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -55.44 -31.71 62.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.123 . . . . 0.0 110.308 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.472 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -77.56 -28.19 51.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.555 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.46 -56.35 22.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.582 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -51.77 -51.92 52.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -50.52 -37.49 39.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.531 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.07 -36.47 61.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.555 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.61 -33.1 70.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -68.38 -54.02 20.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.331 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.42 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 0.3 OUTLIER -69.46 -28.89 66.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.531 ' CB ' ' O ' ' A' ' 64' ' ' GLN . 7.1 tp -74.72 -38.73 62.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.343 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -76.64 -49.42 16.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.49 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.2 pt-20 -52.44 -46.49 66.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.516 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 29.6 mt -64.37 -48.78 83.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.107 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.9 p -59.81 -25.09 64.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.3 m -92.35 -27.34 17.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 110.413 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.4 m-80 -50.99 -55.95 14.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.506 HG21 ' CG1' ' A' ' 80' ' ' VAL . 1.3 mp -59.49 -46.71 92.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -49.66 -40.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.5 mm100 -80.17 -14.88 58.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.358 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -63.18 -23.88 67.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.63 17.58 6.45 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.506 ' CG1' HG21 ' A' ' 75' ' ' ILE . 1.4 p -104.84 91.42 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -137.63 9.74 2.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.537 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 2.9 p90 -152.03 117.06 5.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.416 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 11.9 p -123.12 -41.65 2.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.995 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -77.98 -72.02 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.275 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.21 -82.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -138.43 -82.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -98.29 10.28 41.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.252 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.67 -30.89 0.4 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -58.64 -63.26 1.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.331 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 8.8 tt0 -73.95 -8.91 57.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -92.84 10.89 29.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -90.74 35.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -110.19 60.67 0.6 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 32.6 t -115.34 -44.01 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.971 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -38.73 -66.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 110.014 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.87 -52.01 64.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.514 1.134 . . . . 0.0 110.318 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 13.8 ttt -81.07 88.62 5.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -173.33 -135.98 2.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.493 1.12 . . . . 0.0 111.032 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 74.7 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.525 0.779 . . . . 0.0 110.984 -179.999 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 11.4 mtm . . . . . 0 N--CA 1.454 -0.264 0 CA-C-O 120.546 0.213 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 2.4 t -68.33 -31.68 71.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 110.375 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -151.79 111.58 4.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 46.4 tt0 -57.54 -38.29 74.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -38.26 -51.3 1.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.324 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.536 ' CE2' ' HB2' ' A' ' 41' ' ' GLN . 62.8 p-90 -149.07 102.51 3.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 108.0 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 62.3 m-20 -71.11 155.93 40.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -68.64 -48.05 65.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -67.81 -8.48 36.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.464 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -96.95 -60.28 0.97 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.521 ' CD1' ' HG2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -59.95 -33.4 52.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.404 ' N ' HG21 ' B' ' 611' ' ' ILE . 55.9 tt0 -64.12 -48.33 76.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.08 -17.17 50.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -52.87 -52.39 57.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.479 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -53.82 -51.59 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.56 -29.55 26.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.021 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -75.08 -32.75 61.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.507 ' O ' ' N ' ' B' ' 622' ' ' VAL . 46.5 mm -68.65 -48.5 71.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -52.04 -65.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.296 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . 0.415 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.95 -34.05 37.49 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.459 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 2.8 m120 -75.52 -31.59 60.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.775 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.507 ' N ' ' O ' ' B' ' 618' ' ' ILE . 25.6 t -66.85 -54.22 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 56.8 p -60.14 -37.87 81.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.435 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 68.4 m -51.77 -49.85 61.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 109.958 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.436 ' HA ' ' HB2' ' B' ' 628' ' ' LEU . 0.7 OUTLIER -69.19 -30.0 44.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.4 t-160 -58.51 -49.68 76.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.638 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.37 -46.33 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.519 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 3.1 mt -43.03 -55.15 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.338 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.443 ' CD2' HD13 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.62 -44.94 63.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -66.89 -26.95 67.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.408 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.6 mt-10 -74.71 -47.32 32.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.311 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.73 -35.88 66.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.634 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.6 tptt -56.66 -33.68 66.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 0.756 . . . . 0.0 109.34 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -68.99 -20.41 64.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.514 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.1 OUTLIER -91.48 -34.74 14.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.025 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -43.18 -50.91 6.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -65.76 -27.86 68.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.151 . . . . 0.0 110.416 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.506 ' N ' ' O ' ' B' ' 635' ' ' SER . 30.9 mtmt -80.72 -27.99 36.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.514 ' N ' ' O ' ' B' ' 635' ' ' SER . 2.1 mm? -93.41 -11.79 31.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.534 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -46.25 -43.6 15.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.459 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -57.3 -31.09 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.486 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -58.92 -21.37 57.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.643 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 23.5 m-90 -95.6 4.96 52.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 108.03 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 102.74 8.96 41.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.459 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 136.98 178.28 15.7 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 83.3 p -104.78 -19.54 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 0.776 . . . . 0.0 110.01 179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.2 21.38 42.59 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.98 133.67 52.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.981 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -50.85 -23.73 3.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -59.28 -70.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.534 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 5.5 t80 -50.9 -30.22 14.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 110.967 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.437 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 2.6 mt-30 -59.57 -56.59 20.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.469 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -54.67 -23.1 27.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.643 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 24.6 t -79.41 -42.54 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.508 0.77 . . . . 0.0 109.315 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.498 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -51.12 -55.05 19.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.469 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.9 pm0 -62.42 -36.59 82.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 21.1 mtmt -65.94 -28.55 69.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.634 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 47.7 t-105 -77.23 -56.28 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 107.996 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.487 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.4 OUTLIER -63.66 -27.78 69.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.447 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.83 -90.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.409 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 44.9 p -50.67 -24.55 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.438 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.508 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.82 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.487 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.1 OUTLIER -45.77 -27.27 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.39 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.472 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.2 tp10 -62.94 -49.89 72.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.331 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.581 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 2.1 tm? -77.89 -26.7 49.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -69.62 -49.33 54.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' B' ' 663' ' ' THR . 82.3 m-20 -63.44 -50.68 68.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.504 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -51.37 -42.76 61.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.581 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -62.04 -41.73 98.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.525 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.2 mt-30 -61.21 -50.77 71.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -72.67 -25.31 61.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.478 ' N ' ' O ' ' B' ' 668' ' ' ALA . 1.2 tm? -75.95 -41.4 51.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.472 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -83.01 -16.65 46.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.525 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.0 OUTLIER -70.63 -29.76 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.534 HG23 ' CB ' ' A' ' 49' ' ' ALA . 39.8 m -104.32 -8.12 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.38 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.539 ' O ' ' N ' ' B' ' 679' ' ' ALA . 7.2 mt -97.84 -52.9 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 13.1 t -43.6 -30.08 0.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.986 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.428 ' HG2' ' O ' ' B' ' 675' ' ' THR . 13.7 pt-20 -63.69 -31.93 73.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.301 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.95 -31.33 0.17 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -46.56 -83.16 0.03 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 -120.81 -39.92 2.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.752 . . . . 0.0 110.297 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' B' ' 684' ' ' ALA . . . -43.25 -66.38 0.38 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -40.28 -26.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 111.003 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.73 -45.06 9.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.44 ' N ' ' O ' ' B' ' 682' ' ' ALA . 15.0 m -52.59 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.983 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.1 m -167.89 157.24 9.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.362 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -94.29 120.46 34.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 105.05 -9.95 47.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.528 1.143 . . . . 0.0 110.976 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -102.12 -32.95 9.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 20.9 m -88.24 103.84 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 15.4 m -139.07 -50.92 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.407 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -44.43 -41.86 6.9 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.16 -70.7 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 0.758 . . . . 0.0 110.977 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -117.97 138.24 52.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.978 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -122.42 -62.19 1.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -132.49 101.67 5.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.401 ' O ' HG22 ' A' ' 9' ' ' THR . 0.0 OUTLIER -97.33 -2.13 43.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.456 ' O ' ' C ' ' A' ' 6' ' ' ASP . 5.0 t -72.46 -1.79 17.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.387 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.456 ' C ' ' O ' ' A' ' 5' ' ' THR . 23.0 m-20 -35.99 132.36 0.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.323 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.413 ' CB ' ' HA ' ' A' ' 80' ' ' VAL . . . -61.98 -25.91 67.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.79 84.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.401 HG22 ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -76.18 -41.35 49.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.397 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.496 ' CB ' HG23 ' A' ' 80' ' ' VAL . 12.3 mt -58.59 -55.93 28.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.484 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -57.19 -30.49 64.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -64.62 -35.37 80.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.54 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.1 mp0 -99.14 -36.15 9.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 17' ' ' PHE . . . -61.97 -49.14 77.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.09 -31.19 8.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -85.65 -26.76 25.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 0.785 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.599 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 80.9 t80 -74.62 -55.85 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.965 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.411 ' O ' ' OG ' ' A' ' 21' ' ' SER . 0.8 OUTLIER -37.5 -38.49 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.132 . . . . 0.0 110.309 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -66.01 -46.51 77.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.284 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.528 ' N ' ' O ' ' A' ' 17' ' ' PHE . 18.1 mt -58.88 -46.33 91.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 17.0 p -57.83 -55.29 36.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.57 -60.22 8.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.47 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 20.8 t0 -50.57 -50.79 52.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 0.778 . . . . 0.0 109.286 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.494 HD23 ' CD2' ' B' ' 629' ' ' LEU . 11.4 tp -50.17 -38.33 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.465 ' CG ' ' O ' ' A' ' 21' ' ' SER . 1.2 mmmm -72.15 -46.44 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -52.32 -39.97 61.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 110.401 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 36.3 mm-40 -71.18 -48.48 51.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.473 ' CG2' ' HE2' ' A' ' 65' ' ' LYS . 78.2 mt -53.85 -46.93 64.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -62.69 -41.8 99.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.402 ' O ' ' HB ' ' A' ' 34' ' ' THR . 28.9 mt-30 -55.08 -42.6 73.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.486 HG12 ' CD1' ' B' ' 618' ' ' ILE . 24.7 t -69.15 -55.1 16.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.4 ' OE1' ' OE1' ' A' ' 58' ' ' GLN . 1.8 mt-10 -45.87 -41.65 11.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.28 -55.26 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.979 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.46 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.1 -47.2 68.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.445 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.41 -34.38 47.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.03 -42.97 24.05 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -71.97 -20.87 61.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 0.769 . . . . 0.0 110.042 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.3 OUTLIER -82.49 -61.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.474 ' NE2' HG12 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -52.05 -27.49 13.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.13 -2.44 80.55 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.546 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -136.94 99.82 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 0.799 . . . . 0.0 110.291 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 62.4 m95 -161.92 163.14 29.29 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -100.37 -46.58 5.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -175.3 -81.61 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.473 1.108 . . . . 0.0 111.018 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.7 -65.67 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 0.747 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.435 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -50.11 -28.43 7.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.547 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -65.11 -68.55 1.62 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.544 1.152 . . . . 0.0 110.972 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 44.8 p -58.61 -33.88 70.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 110.408 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.477 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -63.5 -53.76 46.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.48 ' N ' HG23 ' B' ' 675' ' ' THR . . . -70.14 -53.34 17.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.53 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.9 OUTLIER -46.66 -55.67 7.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.337 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.481 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -59.99 -22.55 62.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -78.99 -56.19 4.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.474 HG12 ' NE2' ' A' ' 39' ' ' GLN . 0.2 OUTLIER -61.78 -39.78 84.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.353 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.538 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.51 -51.78 68.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.538 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 1.1 mtt-85 -63.5 -42.9 98.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.463 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -64.64 -37.41 87.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.4 ' OE1' ' OE1' ' A' ' 32' ' ' GLU . 2.8 mm-40 -61.43 -52.13 65.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.425 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 mm-40 -59.97 -29.69 68.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.464 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -80.07 -28.92 39.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.471 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -55.46 -43.88 75.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.438 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 4.5 m-80 -60.34 -57.47 12.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.434 ' CE ' ' HA ' ' A' ' 60' ' ' ALA . 4.7 mtmt -48.14 -38.61 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.411 ' O ' ' HG3' ' A' ' 67' ' ' GLU . 0.3 OUTLIER -74.57 -34.7 62.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.473 ' HE2' ' CG2' ' A' ' 28' ' ' ILE . 0.0 OUTLIER -66.57 -30.49 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.422 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -76.81 -54.24 6.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.473 ' HG3' ' N ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -54.46 -29.94 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.473 ' N ' ' HG3' ' A' ' 67' ' ' GLU . 0.7 OUTLIER -70.04 -57.88 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.525 ' O ' ' N ' ' A' ' 73' ' ' THR . 5.2 t0 -63.77 -51.84 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.517 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.8 pt-20 -45.89 -47.33 16.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.599 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 15.6 mt -74.95 -53.61 16.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.401 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 7.4 p -53.85 -23.53 12.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.004 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.525 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -92.69 -31.67 15.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.443 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.6 m-80 -49.45 -54.8 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.247 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.418 ' HA ' ' HB2' ' B' ' 642' ' ' ALA . 2.2 mp -59.34 -45.0 93.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.2 mmp_? -52.75 -39.71 62.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.324 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.0 mm100 -78.28 -18.05 55.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.81 -23.85 67.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.13 18.43 6.78 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.026 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.496 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.7 t -90.06 90.93 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -142.28 10.81 1.92 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.3 p90 -155.62 87.78 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.484 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 6.1 t -143.58 -55.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.983 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.46 ' CG ' ' O ' ' A' ' 84' ' ' ARG . 15.2 ttm105 -87.58 17.74 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -75.61 57.06 0.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 11.6 t0 -97.41 41.58 1.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -86.92 10.38 16.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -56.77 -18.47 12.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -94.14 18.2 11.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -13.48 40.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 110.305 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.79 -14.36 39.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -122.09 31.59 6.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -107.7 58.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 63.8 p -113.88 -46.64 3.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 31.7 t -61.7 -16.45 49.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -83.96 -63.05 1.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.66 142.1 44.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 176.37 -70.22 0.08 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 0.0 111.002 179.987 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 601' ' ' MET . . . . . 0.403 ' C ' ' N ' ' B' ' 603' ' ' GLU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.497 0.189 . . . . 0.0 110.99 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.0 m -40.7 -29.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 110.41 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . 0.465 ' CD ' ' N ' ' B' ' 603' ' ' GLU . 0.0 OUTLIER -169.66 125.77 0.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.261 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.7 -40.2 94.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -41.04 -44.53 2.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.564 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 26.0 p-90 -162.71 92.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 107.985 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -58.48 114.55 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.424 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.8 OUTLIER -59.19 -41.66 89.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.965 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -76.05 -1.49 26.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -93.85 -61.58 1.1 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 110.967 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.524 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -69.1 -21.39 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.56 0.8 . . . . 0.0 109.29 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.0 tt0 -64.64 -52.38 57.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.318 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.14 -16.21 41.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.461 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -46.24 -52.51 12.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.421 ' HB1' ' O ' ' B' ' 676' ' ' ILE . . . -56.51 -49.2 75.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.1 -29.89 46.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.992 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -75.23 -39.94 59.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.486 ' CD1' HG12 ' A' ' 31' ' ' VAL . 32.3 mm -61.59 -45.32 98.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -56.58 -62.6 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.48 -34.94 60.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.536 1.147 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.482 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 10.5 m120 -74.43 -33.29 62.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 0.783 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.476 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 23.0 t -65.4 -54.95 22.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 76.3 p -59.21 -37.99 78.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.409 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.501 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -51.93 -47.97 64.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 110.006 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.473 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -71.78 -30.29 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.4 t-160 -60.22 -46.88 88.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.572 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 16.0 m -81.11 -46.93 14.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.494 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 0.9 OUTLIER -43.53 -54.55 4.81 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.512 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.7 OUTLIER -51.74 -44.96 63.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 8.6 t70 -65.84 -29.61 70.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.419 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.4 mm-40 -72.83 -50.67 22.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -67.01 -36.86 91.55 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.4 tptt -55.37 -34.68 64.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 0.769 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.501 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 6.4 mm-40 -66.35 -25.56 66.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.443 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.2 OUTLIER -86.05 -33.97 20.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.04 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.542 HD22 ' CE3' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -44.91 -51.65 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 637' ' ' THR . . . . . 0.44 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.1 OUTLIER -62.48 -29.05 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.54 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 6.9 mttp -76.99 -40.28 47.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.539 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.7 mm? -82.41 -10.5 59.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.552 ' HA ' ' CD1' ' B' ' 651' ' ' TYR . . . -44.67 -45.15 9.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.516 ' HA ' ' HA3' ' B' ' 645' ' ' GLY . . . -58.84 -32.4 69.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -52.23 -21.64 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.6 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 27.2 m-90 -101.13 -26.32 13.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 108.004 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 179.53 -71.15 0.07 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.516 ' HA3' ' HA ' ' B' ' 641' ' ' ALA . . . 172.84 52.29 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.423 ' OG ' ' O ' ' B' ' 645' ' ' GLY . 78.4 p 55.09 165.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 0.762 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 50.55 19.45 3.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 26.9 p -103.27 138.3 40.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 109.962 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 5.5 pt-20 -48.22 -43.01 31.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.276 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.3 -62.5 1.67 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.552 ' CD1' ' HA ' ' B' ' 640' ' ' ALA . 6.0 t80 -57.56 -30.77 65.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -60.95 -53.1 61.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 110.286 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.9 -24.4 49.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.6 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 40.3 t -80.09 -44.36 22.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.452 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -53.29 -46.48 69.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.525 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.45 -35.93 81.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.348 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -68.48 -28.41 67.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.636 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 18.3 t-105 -75.86 -55.35 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 107.987 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.465 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -66.37 -28.54 68.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.525 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -54.59 -89.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.447 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 44.8 p -49.93 -24.17 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.555 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -56.04 -83.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.455 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.25 -25.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.426 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.476 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 5.2 tp10 -65.46 -49.12 70.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 0.0 110.308 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.502 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.42 -25.14 42.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -71.39 -49.42 42.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.516 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -65.06 -39.46 93.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.516 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.97 -38.56 89.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.487 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 1.4 mt -67.32 -46.79 72.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.02 -53.27 60.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -59.65 -27.25 66.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.492 ' HG ' ' CD1' ' B' ' 676' ' ' ILE . 0.7 OUTLIER -73.67 -56.56 4.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.499 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -63.45 -17.21 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -71.13 -35.43 71.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.545 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 61.0 m -106.45 -9.18 16.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.382 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.492 ' CD1' ' HG ' ' B' ' 672' ' ' LEU . 4.5 mt -95.96 -53.73 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 22.9 t -45.5 -30.52 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.991 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -62.1 -24.04 66.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.345 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -46.07 -25.54 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.423 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -53.86 -83.47 0.04 OUTLIER Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.531 1.144 . . . . 0.0 110.993 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' B' ' 684' ' ' ALA . 2.3 mt-30 -118.95 -39.11 2.97 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 0.733 . . . . 0.0 110.292 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.487 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -39.09 -67.94 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.135 . . . . 0.0 109.331 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.421 ' N ' HG13 ' B' ' 690' ' ' VAL . 2.7 tmm? -40.97 -33.85 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 111.024 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -72.19 -45.0 62.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.487 ' N ' ' O ' ' B' ' 682' ' ' ALA . 64.8 m -38.08 -82.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 m -170.76 146.2 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.399 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -64.41 124.43 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.99 -13.3 61.64 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.515 1.134 . . . . 0.0 111.049 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -105.48 7.08 32.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 0.769 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.421 HG13 ' N ' ' B' ' 683' ' ' MET . 0.5 OUTLIER -76.67 126.86 37.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 691' ' ' THR . . . . . 0.675 ' O ' ' CD2' ' B' ' 694' ' ' PHE . 22.4 m -92.17 16.82 10.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.353 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . 0.494 ' HA3' ' CE2' ' B' ' 694' ' ' PHE . . . -37.18 -28.73 0.03 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.488 1.117 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.504 ' N ' ' O ' ' B' ' 691' ' ' THR . 2.3 mtt -82.08 33.03 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 0.0 111.007 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.675 ' CD2' ' O ' ' B' ' 691' ' ' THR . 0.5 OUTLIER -91.77 165.09 13.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 -179.99 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -108.34 -61.94 1.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.13 169.5 13.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 111.012 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.59 -67.22 0.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.261 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.541 ' OG1' ' N ' ' A' ' 6' ' ' ASP . 0.6 OUTLIER -115.58 -77.47 0.57 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.153 . . . . 0.0 110.435 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.541 ' N ' ' OG1' ' A' ' 5' ' ' THR . 1.3 m-20 161.02 131.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.8 -46.84 67.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 12' ' ' GLN . . . -56.44 -48.54 76.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.608 1.192 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.522 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.18 -55.48 34.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 110.396 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.522 ' N ' ' CG2' ' A' ' 9' ' ' THR . 37.2 mt -59.67 -38.23 80.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.607 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -71.41 -28.24 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -74.4 -31.47 62.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.343 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.447 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 5.3 mt-10 -94.96 -49.96 5.32 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.481 ' N ' HD13 ' B' ' 639' ' ' LEU . . . -53.19 -26.58 17.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -67.08 -49.8 50.86 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.524 1.14 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . 0.447 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.5 p30 -66.55 -26.54 67.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.75 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.6 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 90.8 t80 -73.24 -55.08 6.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.63 -33.92 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.45 -42.7 64.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.571 ' N ' ' O ' ' A' ' 17' ' ' PHE . 28.0 mt -61.87 -47.47 93.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 36.3 t -59.9 -43.92 94.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 110.034 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.74 -60.32 7.09 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.405 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 44.0 t0 -52.61 -48.51 66.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 0.794 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.501 ' CD1' ' HB3' ' B' ' 628' ' ' LEU . 11.2 tp -51.84 -50.87 60.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.469 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -61.94 -43.12 99.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.325 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.432 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.2 m -52.69 -52.52 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.361 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.416 ' OE1' ' OG ' ' B' ' 624' ' ' SER . 22.6 mm-40 -61.45 -43.03 99.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.433 HG23 ' NZ ' ' A' ' 65' ' ' LYS . 64.5 mt -57.12 -37.83 57.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -68.52 -39.91 81.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.435 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 40.9 mm-40 -54.9 -47.68 74.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 0.0 110.268 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.506 HG21 ' CB ' ' B' ' 621' ' ' ASN . 48.4 t -64.76 -54.25 32.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.426 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 26.6 mt-10 -46.93 -38.88 11.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -53.54 6.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.019 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.478 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.1 m -52.42 -46.8 66.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 110.412 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.483 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.81 -29.97 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.61 -48.25 22.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -66.46 -34.1 77.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.495 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -65.28 -65.4 0.68 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.483 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.64 -24.47 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.37 1.64 82.36 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.536 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -143.09 100.09 3.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 180.0 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.6 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 61.6 m95 -159.85 148.25 17.28 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.4 mtt180 -102.7 -49.29 3.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -176.03 145.45 7.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 71.41 -65.82 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 0.76 . . . . 0.0 109.307 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.6 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -51.47 -35.39 39.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -62.54 -67.48 2.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.033 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.5 p -56.87 -29.98 63.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 0.723 . . . . 0.0 110.425 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.52 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -70.2 -51.63 29.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.469 ' N ' HG23 ' B' ' 675' ' ' THR . . . -69.64 -52.91 21.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.522 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 1.8 tm0? -46.68 -56.44 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.343 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.515 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -59.15 -23.58 62.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.269 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.451 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -78.36 -58.12 3.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.581 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.2 OUTLIER -59.33 -40.01 80.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.543 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.94 -51.75 69.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.543 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.2 OUTLIER -61.8 -43.51 98.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.492 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -65.68 -39.23 91.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.969 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.521 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.5 mm-40 -57.99 -59.08 5.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.426 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 44.4 mm-40 -54.04 -33.35 57.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.495 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.96 -28.91 43.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.475 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.5 -48.67 76.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.521 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 0.7 OUTLIER -61.99 -48.85 78.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.362 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.01 -36.53 28.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.486 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.0 OUTLIER -74.22 -43.74 55.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.238 -179.946 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.475 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.87 -37.75 74.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.403 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 6.8 tp60 -66.62 -54.34 24.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.427 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -62.63 -25.28 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.522 HD22 ' CZ3' ' B' ' 658' ' ' TRP . 12.3 mt -70.88 -54.14 12.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.474 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -66.75 -51.54 54.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.7 pt-20 -46.62 -46.48 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.6 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 78.3 mt -71.93 -45.03 66.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.8 p -60.54 -25.31 66.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.474 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.23 -29.2 17.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.391 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.462 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.2 m-80 -52.77 -26.97 15.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.514 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 7.7 mm -72.9 -45.84 54.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.418 ' CD ' ' N ' ' A' ' 76' ' ' ARG . 1.2 mpt_? -56.02 -38.75 70.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.318 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -76.4 -21.58 55.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.484 ' CB ' ' HB2' ' B' ' 642' ' ' ALA . . . -64.15 -19.93 65.64 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 109.85 18.36 8.95 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.483 HG22 ' CB ' ' A' ' 10' ' ' LEU . 2.6 t -97.46 91.15 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.51 0.77 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.0 10.49 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.7 p90 -151.94 88.83 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.607 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -142.8 -53.59 0.4 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.0 18.1 4.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.31 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -72.06 57.15 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -119.56 41.29 3.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.2 mt-10 -74.25 -2.17 23.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -48.19 -41.65 27.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 28.8 mt-30 -95.21 21.01 8.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.317 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 93' ' ' LEU . 0.1 OUTLIER -46.65 -37.81 8.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -50.48 -20.56 1.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -91.46 35.36 0.94 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.686 ' O ' ' CD2' ' A' ' 93' ' ' LEU . 0.0 OUTLIER -71.29 55.08 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.9 m -91.65 10.29 28.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.969 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 32.8 t -71.38 -47.53 55.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.999 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 24.8 tt0 -74.54 -49.95 19.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.286 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.8 tmm? -56.74 107.83 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.033 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -149.48 -163.89 11.32 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.543 1.152 . . . . 0.0 110.964 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.524 0.779 . . . . 0.0 111.005 -179.981 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.51 0.195 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 40.8 m -39.15 -39.59 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.437 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -154.04 112.41 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.128 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.17 -32.93 62.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -51.62 -43.3 62.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.506 ' CD2' ' O ' ' B' ' 606' ' ' TRP . 53.4 p-90 -158.35 89.23 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 107.984 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 65.3 m-20 -53.98 122.16 9.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.43 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 1.7 t80 -67.82 -45.09 75.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 111.044 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -61.67 -14.66 33.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.497 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -95.63 -63.52 0.97 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.507 1.129 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.435 HG12 HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.24 -21.75 12.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 0.782 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.43 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 25.6 tt0 -70.8 -57.91 4.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -78.92 -17.23 55.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.497 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -45.73 -49.67 14.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.455 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -57.52 -51.1 70.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -30.65 36.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.97 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.403 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.13 -39.65 65.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.478 HD12 ' CG2' ' A' ' 34' ' ' THR . 23.9 mm -59.71 -44.52 93.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -56.48 -57.95 10.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -57.67 -37.96 85.77 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.507 1.129 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.506 ' CB ' HG21 ' A' ' 31' ' ' VAL . 24.1 m120 -71.99 -33.61 68.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 0.76 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.454 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 24.7 t -64.25 -53.64 40.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 65.9 p -61.59 -38.25 86.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.448 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 0.4 OUTLIER -50.59 -48.31 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.95 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.418 ' O ' ' HB2' ' B' ' 629' ' ' LEU . 0.9 OUTLIER -70.36 -29.79 40.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.1 t-160 -60.76 -46.82 88.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.596 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.2 m -81.27 -47.88 12.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.965 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.501 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.6 mt -43.13 -54.33 4.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.512 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -53.0 -45.49 67.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.98 -26.28 68.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.433 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.2 mm-40 -75.6 -49.8 17.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -68.4 -35.83 82.84 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.8 tptt -56.51 -32.41 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -70.77 -22.79 62.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.498 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.4 OUTLIER -90.7 -30.21 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.964 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -48.82 -51.36 29.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -21.74 65.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.413 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 33.2 mtmt -84.57 -29.26 26.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.519 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.8 mm? -94.27 -14.92 24.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.566 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -46.83 -36.89 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.498 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -61.72 -28.99 69.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.38 -40.26 93.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.575 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 21.0 m-90 -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 108.007 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 118.66 60.9 0.28 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.498 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.21 151.1 27.77 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.2 p -89.95 -16.77 29.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.518 0.775 . . . . 0.0 109.96 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -98.68 19.52 54.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -103.15 139.62 38.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 0.764 . . . . 0.0 110.006 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.05 -32.41 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.566 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 6.8 t80 -50.26 -35.27 26.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -56.55 -54.13 49.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.68 -23.58 44.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.448 1.093 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.575 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 40.2 t -80.19 -46.66 21.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 0.774 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.504 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -49.58 -41.24 41.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.306 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.551 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -70.02 -35.6 74.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.266 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -69.47 -31.64 70.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.646 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 32.1 t-105 -72.81 -54.36 9.05 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.519 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.8 OUTLIER -67.97 -27.87 66.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.551 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.94 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.486 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 49.4 p -49.45 -31.04 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.512 ' CB ' HD13 ' B' ' 629' ' ' LEU . . . -53.93 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.519 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 1.4 t -43.54 -33.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.406 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.495 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.3 tp10 -57.18 -48.87 77.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 110.302 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.473 HD13 ' O ' ' A' ' 57' ' ' PHE . 3.9 tp -78.8 -29.61 44.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -62.57 -40.01 95.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.494 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.9 p30 -76.39 -36.22 58.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.494 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -67.48 -44.39 78.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.484 ' HG ' ' CD1' ' A' ' 57' ' ' PHE . 0.5 OUTLIER -62.13 -45.91 91.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -61.14 -53.84 51.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 3.2 t30 -59.98 -29.88 68.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.581 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 0.2 OUTLIER -73.48 -42.32 62.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.456 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -77.14 -16.91 58.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.6 mtt180 -72.92 -31.12 64.42 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.319 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.52 HG23 ' CB ' ' A' ' 49' ' ' ALA . 99.7 m -105.94 -8.71 17.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.378 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.481 ' CD1' ' HG ' ' B' ' 672' ' ' LEU . 17.5 mt -98.52 -54.05 7.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.456 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 45.2 t -44.66 -29.79 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.434 ' HB2' ' CB ' ' B' ' 682' ' ' ALA . 15.9 pt-20 -61.29 -26.93 68.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.13 -28.43 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.414 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.92 -84.3 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.471 ' O ' ' N ' ' B' ' 684' ' ' ALA . 2.0 tt0 -120.53 -36.93 3.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.472 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -37.45 -74.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.416 ' O ' ' SD ' ' B' ' 683' ' ' MET . 2.4 tmm? -36.91 -32.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.045 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -80.42 -49.66 11.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 10.5 m -37.67 -90.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -157.22 127.96 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.429 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -39.94 113.52 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.255 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.55 27.8 12.44 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.976 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 58.1 t30 -54.67 -46.83 74.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 0.762 . . . . 0.0 109.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -96.69 157.55 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 14.8 t -115.49 -14.35 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.394 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -96.79 -47.17 2.33 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 111.001 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 26.7 mtt -73.78 -57.01 4.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 0.756 . . . . 0.0 110.989 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 13.9 m-85 -60.62 95.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 111.0 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.324 179.989 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -92.53 -56.74 2.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -125.63 59.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.083 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.477 ' CG ' HG21 ' A' ' 5' ' ' THR . 46.6 pttt -90.4 -43.85 10.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.435 1.084 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.485 ' HB ' ' CB ' ' B' ' 641' ' ' ALA . 0.0 OUTLIER -119.31 -5.74 10.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 110.38 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 5' ' ' THR . 2.2 m-20 -39.46 130.04 1.8 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.341 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.436 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . -46.77 -27.06 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.57 -47.42 69.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.468 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -70.34 -49.42 49.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.395 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.468 ' N ' ' CG2' ' A' ' 9' ' ' THR . 77.5 mt -57.37 -40.61 78.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.436 ' CB ' ' O ' ' A' ' 7' ' ' ALA . . . -68.95 -30.96 69.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 tm0? -74.77 -30.06 61.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.465 ' OE1' ' NZ ' ' B' ' 638' ' ' LYS . 8.7 mm-40 -92.9 -46.8 7.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.294 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.416 ' HB1' ' O ' ' A' ' 10' ' ' LEU . . . -53.77 -48.96 69.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.26 -31.99 50.62 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 111.032 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -82.79 -26.94 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.576 ' O ' ' N ' ' A' ' 20' ' ' ILE . 93.1 t80 -72.96 -55.2 6.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -39.0 -35.22 0.19 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.96 -42.1 81.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.27 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.576 ' N ' ' O ' ' A' ' 17' ' ' PHE . 29.3 mt -65.7 -46.29 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 33.3 p -59.73 -50.82 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.033 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.56 -56.95 21.48 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.443 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 8.9 m-20 -52.97 -50.27 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.276 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.509 HD23 ' CD2' ' B' ' 629' ' ' LEU . 12.7 tp -52.14 -38.44 57.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -73.5 -35.07 65.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.3 m -60.45 -44.08 96.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.552 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -69.04 -49.59 56.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.461 HG23 ' NZ ' ' A' ' 65' ' ' LYS . 36.2 mt -52.44 -49.45 43.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.93 -41.73 92.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.572 1.17 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 -56.36 -42.31 77.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 110.311 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.507 HG12 ' CD1' ' B' ' 618' ' ' ILE . 28.7 t -67.94 -55.35 17.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -46.26 -37.19 6.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 3.6 t -80.82 -54.51 5.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.425 ' CG2' ' O ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.19 -42.96 66.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 110.406 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.458 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.03 -26.22 10.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -51.97 -53.5 29.96 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.499 1.125 . . . . 0.0 111.009 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.591 ' HA ' ' CH2' ' B' ' 606' ' ' TRP . 16.9 m -60.4 -27.01 67.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 0.0 110.016 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.584 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -74.37 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.517 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -53.67 -17.1 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.84 2.97 87.84 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.507 1.13 . . . . 0.0 111.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.594 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 20.7 tt0 -158.74 116.12 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 0.765 . . . . 0.0 110.267 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.594 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 45.8 m95 -164.61 172.07 13.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.151 . . . . 0.0 107.979 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.653 ' O ' ' C ' ' A' ' 44' ' ' GLY . 9.7 mmt85 -138.82 106.73 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . 0.653 ' C ' ' O ' ' A' ' 43' ' ' ARG . . . 4.87 81.24 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.507 1.129 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.572 ' CB ' ' O ' ' A' ' 44' ' ' GLY . . . 157.02 -89.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 0.798 . . . . 0.0 109.34 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.575 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -53.16 -25.36 13.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.153 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -63.09 -68.46 1.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.444 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 67.5 p -52.26 -29.04 21.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.768 . . . . 0.0 110.385 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.514 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -71.01 -49.89 40.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.486 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -77.57 -59.81 2.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.56 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.1 OUTLIER -40.77 -37.7 0.8 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.473 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.2 -45.46 33.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.46 -59.52 4.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.514 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.1 OUTLIER -57.03 -39.62 67.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.413 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 1.6 t -56.85 -52.28 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -50.68 65.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.458 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.26 -36.11 65.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.476 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.4 mm-40 -60.53 -57.55 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.509 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 5.0 mm-40 -55.75 -26.63 46.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.464 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.98 -28.28 29.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.351 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.433 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.07 -59.92 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.249 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.69 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.17 -45.52 61.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 5.2 mmmt -51.57 -39.27 57.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 109.335 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.435 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.3 mt-30 -74.09 -40.51 62.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.461 ' NZ ' HG23 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -56.68 -43.09 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -66.28 -54.72 21.53 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.277 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.413 ' OE1' ' CD ' ' A' ' 70' ' ' GLU . 2.5 mm-40 -56.8 -29.08 62.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.435 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.5 OUTLIER -70.99 -56.63 5.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' THR . 2.6 t0 -63.51 -52.78 59.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.086 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -47.76 -47.86 30.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 77.7 mt -70.22 -43.85 78.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.81 -27.03 67.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.958 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.91 -31.33 15.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -51.26 -34.29 32.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.568 HD12 ' CH2' ' B' ' 643' ' ' TRP . 13.0 mm -63.39 -51.95 64.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.427 ' HB3' ' CG ' ' A' ' 81' ' ' GLN . 4.0 mtm180 -52.87 -26.15 13.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -81.96 -23.84 35.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.274 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.517 ' CB ' ' O ' ' B' ' 642' ' ' ALA . . . -66.52 -20.32 66.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.3 12.49 10.78 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.518 ' CG1' HG23 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -107.11 94.63 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.427 ' CG ' ' HB3' ' A' ' 76' ' ' ARG . 1.4 mt-30 -142.5 9.71 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.233 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 16.7 p90 -140.29 100.74 3.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 43.1 p -133.31 -50.95 0.87 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.011 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 87' ' ' GLU . 47.0 mtt180 -87.7 15.07 7.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -46.48 -32.78 3.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -97.4 40.63 1.15 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.238 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 84' ' ' ARG . 2.2 tt0 -47.54 -24.06 0.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -51.54 -25.44 6.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -82.44 -25.91 33.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.413 ' N ' ' O ' ' A' ' 87' ' ' GLU . 0.0 OUTLIER -80.62 -43.78 19.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 3.8 tm0? -70.44 -8.78 53.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -96.1 32.64 1.88 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -76.07 63.87 1.86 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.33 1.87 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.034 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 2.5 t -94.33 -55.24 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 5.8 tm0? -68.06 -56.07 10.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -45.44 126.37 6.5 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 169.39 -131.12 2.2 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.523 0.202 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 3.2 t -53.47 -40.3 65.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.375 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -150.37 112.28 4.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.318 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . 0.463 ' O ' ' N ' ' B' ' 606' ' ' TRP . 5.7 pt20 -84.17 5.68 25.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.281 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' B' ' 604' ' ' GLN . 22.7 pt20 -38.04 -30.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.591 ' CH2' ' HA ' ' A' ' 37' ' ' SER . 0.0 OUTLIER -165.89 85.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 107.992 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -43.27 97.7 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.514 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 14.5 p90 -54.11 -20.61 6.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 110.983 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -64.87 -11.54 38.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -100.21 -64.74 0.81 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.985 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.584 ' CG1' HD12 ' A' ' 38' ' ' LEU . 1.0 OUTLIER -55.72 -26.59 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.7 tt0 -57.83 -33.39 68.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.232 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.06 -24.33 30.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.352 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.425 ' O ' ' CG2' ' A' ' 34' ' ' THR . . . -54.07 -51.13 65.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.343 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.506 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -57.83 -49.74 75.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.48 -30.08 39.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 110.005 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.21 -40.05 62.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.305 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.507 ' CD1' HG12 ' A' ' 31' ' ' VAL . 17.9 mm -60.05 -43.95 93.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -54.92 -58.36 7.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.42 -40.69 94.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.475 1.109 . . . . 0.0 110.952 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.498 ' CB ' HG21 ' A' ' 31' ' ' VAL . 15.9 m120 -67.87 -35.98 79.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 0.782 . . . . 0.0 109.273 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.473 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 27.8 t -60.72 -53.88 42.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.338 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 66.9 p -61.47 -37.73 84.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.418 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.486 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -51.83 -48.35 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.994 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.471 HD11 ' CD1' ' B' ' 669' ' ' LEU . 1.1 mp -71.28 -29.98 38.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.2 t-160 -60.75 -47.06 87.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 4.0 m -80.8 -48.17 12.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.481 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.3 mt -42.7 -55.12 3.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.519 ' CD1' ' HB1' ' B' ' 662' ' ' ALA . 0.6 OUTLIER -52.38 -45.98 66.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.282 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.62 -26.47 67.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.404 ' C ' HD12 ' A' ' 20' ' ' ILE . 2.4 mm-40 -74.99 -46.58 34.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.412 ' CA ' HG23 ' A' ' 20' ' ' ILE . . . -72.47 -36.41 59.1 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.512 1.132 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.665 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 4.0 tptt -56.97 -32.63 66.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.456 ' O ' ' HD3' ' B' ' 638' ' ' LYS . 2.9 mm100 -71.75 -19.53 62.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.565 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.1 OUTLIER -94.09 -26.6 16.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.988 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.2 mm? -53.46 -36.53 61.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 637' ' ' THR . . . . . 0.467 ' HG1' ' N ' ' B' ' 638' ' ' LYS . 0.4 OUTLIER -73.88 -64.87 0.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.406 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.565 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 4.6 pttt -55.35 -18.31 6.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.541 ' HB2' ' O ' ' B' ' 635' ' ' SER . 78.8 mt -99.92 -20.66 16.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.576 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -47.05 -40.93 15.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.485 ' CB ' ' HB ' ' A' ' 5' ' ' THR . . . -54.06 -30.93 50.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.517 ' O ' ' CB ' ' A' ' 78' ' ' ALA . . . -62.39 -19.87 63.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.582 ' CD1' HG22 ' B' ' 654' ' ' VAL . 16.8 m-90 -93.89 8.3 41.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 108.011 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 87.13 53.97 2.7 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.442 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 103.6 163.49 25.23 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.5 p -103.12 -8.57 20.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.951 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -106.88 13.14 41.66 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -95.9 143.99 26.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.747 . . . . 0.0 110.009 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -56.04 -31.71 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.01 -70.24 0.09 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.576 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 3.1 t80 -51.46 -37.41 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.989 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -56.99 -53.44 57.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.42 -25.27 40.9 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.12 . . . . 0.0 111.019 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.582 HG22 ' CD1' ' B' ' 643' ' ' TRP . 38.7 t -79.83 -46.38 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.545 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.82 -45.59 50.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.517 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.87 -39.27 93.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.405 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 56.4 mtmt -67.32 -31.53 71.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.665 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 22.2 t-105 -74.43 -54.86 6.74 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.457 ' O ' ' CG2' ' B' ' 663' ' ' THR . 25.5 t0 -65.45 -28.76 69.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.517 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -55.97 -87.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 55.1 p -49.94 -26.57 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.428 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.519 ' HB1' ' CD1' ' B' ' 629' ' ' LEU . . . -54.96 -85.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.457 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.97 -26.97 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.426 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.483 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 8.9 tp10 -65.02 -48.79 72.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.521 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -79.28 -26.53 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -69.65 -49.59 52.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.8 p30 -66.03 -40.59 91.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.509 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -62.14 -35.5 78.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.471 ' CD1' HD11 ' B' ' 625' ' ' ILE . 1.8 mt -69.85 -39.8 76.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -67.08 -52.06 46.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.7 t30 -61.89 -27.49 68.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.54 ' CD1' HD13 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -75.78 -50.75 14.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.486 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -69.94 -18.13 63.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -70.77 -32.22 69.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.514 HG23 ' CB ' ' A' ' 49' ' ' ALA . 30.5 m -107.18 -9.14 16.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.375 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.578 ' O ' ' N ' ' B' ' 679' ' ' ALA . 8.0 mt -97.92 -55.58 5.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.486 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 25.3 t -42.47 -30.56 0.35 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.469 ' HB2' ' CB ' ' B' ' 682' ' ' ALA . 18.8 pt-20 -64.54 -34.21 77.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.336 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.578 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.65 -28.15 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.454 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -37.91 -84.08 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' B' ' 685' ' ' SER . 3.4 mt-30 -120.55 -10.82 9.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 0.753 . . . . 0.0 110.234 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.52 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -63.66 -72.15 0.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 10.6 tpt -40.29 -26.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -88.51 -41.53 12.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.52 ' N ' ' O ' ' B' ' 682' ' ' ALA . 37.3 m -76.59 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 13.7 t -146.48 -167.71 2.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 110.386 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . 0.432 ' CD ' ' N ' ' B' ' 687' ' ' GLU . 1.2 pm0 -164.62 158.5 18.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 84.53 -10.84 60.63 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -103.1 -42.95 5.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 0.769 . . . . 0.0 109.304 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 34.3 m -81.12 108.34 14.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 92.7 m -135.12 -53.1 0.79 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.107 . . . . 0.0 110.445 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -80.27 -43.87 9.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 4.4 ttp -60.22 -58.41 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 111.053 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.67 75.88 2.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 0.0 111.049 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.93 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.43 -75.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -114.97 176.39 5.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.999 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.6 pttt -101.22 -23.44 14.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.523 ' CG2' ' HB1' ' B' ' 641' ' ' ALA . 29.9 p -104.43 -15.43 15.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 110.434 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.481 ' CB ' HG23 ' A' ' 9' ' ' THR . 0.3 OUTLIER -40.47 146.32 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.98 -37.85 82.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.57 76.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.35 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.481 HG23 ' CB ' ' A' ' 6' ' ' ASP . 6.7 t -65.73 -35.92 82.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.423 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.446 ' N ' HG21 ' A' ' 9' ' ' THR . 23.7 mt -65.73 -55.49 17.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.422 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -57.84 -35.73 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.97 -39.51 94.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.436 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 24.5 mm-40 -87.36 -33.11 19.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 110.253 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.471 ' CA ' HD13 ' B' ' 639' ' ' LEU . . . -68.19 -50.29 55.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.49 -30.07 12.24 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.572 1.17 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -79.21 -30.54 43.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 0.72 . . . . 0.0 109.354 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.585 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 87.7 t80 -75.71 -54.74 6.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -38.47 -39.96 0.51 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.519 1.137 . . . . 0.0 110.337 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.25 -42.19 96.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.562 ' N ' ' O ' ' A' ' 17' ' ' PHE . 27.3 mt -64.03 -48.4 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.9 p -53.07 -44.38 67.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.12 -55.99 20.78 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.471 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 5.2 t0 -54.33 -40.05 67.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.488 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 5.3 mt -59.08 -41.93 89.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.329 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.558 ' HA ' ' NZ ' ' A' ' 65' ' ' LYS . 5.7 ttpp -73.38 -38.25 65.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.2 m -58.59 -44.82 89.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.389 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.489 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 64.0 mm-40 -68.76 -50.3 51.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.9 mt -53.06 -46.44 54.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -61.29 -41.25 96.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.449 ' O ' ' HB ' ' A' ' 34' ' ' THR . 42.6 mt-30 -57.84 -44.42 86.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.47 HG12 ' CD1' ' B' ' 618' ' ' ILE . 22.7 t -67.51 -55.03 18.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.346 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.68 -43.48 17.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.266 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.8 -53.87 9.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.054 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.478 HG22 ' CA ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.3 -47.41 69.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.483 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.54 -31.58 36.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.33 -43.31 19.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.424 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.4 m -71.83 -31.13 66.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.75 . . . . 0.0 109.969 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.557 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -69.02 -62.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.483 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.47 -32.01 16.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.6 2.01 88.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 110.953 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.582 ' HG3' ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -141.48 100.38 3.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.587 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 60.6 m95 -163.08 155.17 18.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 107.979 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 10.2 mmt180 -129.21 56.5 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 75.6 153.01 3.93 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 67.52 -78.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 0.762 . . . . 0.0 109.332 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.587 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -55.84 -29.78 60.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.576 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -64.12 -67.92 1.86 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.548 1.155 . . . . 0.0 111.002 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 p -58.27 -30.22 66.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 0.783 . . . . 0.0 110.422 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.487 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -66.99 -50.23 62.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.511 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -71.42 -53.05 15.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.465 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.2 tm0? -43.92 -55.64 4.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.525 ' O ' HG11 ' A' ' 55' ' ' VAL . . . -57.86 -47.12 83.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.532 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.41 -33.11 70.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 8.3 t -78.79 -42.85 25.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.525 HG11 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.81 -47.22 93.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.45 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 6.2 mtm-85 -63.97 -44.58 92.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 0.0 110.275 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.532 ' HB3' ' O ' ' A' ' 53' ' ' ALA . 0.7 OUTLIER -66.49 -40.93 89.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.568 1.168 . . . . 0.0 110.967 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.485 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -59.46 -56.87 16.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.0 mm-40 -57.21 -28.77 63.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.471 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.51 -29.99 46.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.472 ' N ' HD22 ' B' ' 665' ' ' LEU . . . -57.26 -56.57 20.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 109.249 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.744 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -48.9 -49.75 38.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.947 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.5 mmmt -52.26 -36.64 53.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.469 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.2 mm100 -73.65 -44.63 56.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.558 ' NZ ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -54.84 -40.41 69.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.459 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -66.42 -54.25 26.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.288 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.409 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 31.8 mm-40 -60.61 -25.47 66.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.33 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.469 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.39 -60.2 2.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -62.11 -53.82 50.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.53 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -44.59 -47.67 10.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.306 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.585 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 87.1 mt -70.8 -48.03 59.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.424 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.49 -26.32 63.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.01 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.48 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.63 -28.85 17.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -56.71 -22.71 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.545 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 8.7 mm -73.99 -55.26 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtm180 -50.83 -25.35 4.37 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -77.13 -28.52 54.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 110.302 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.423 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -63.58 -23.11 67.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.01 18.39 6.38 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.422 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.1 t -85.45 90.74 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.76 . . . . 0.0 109.338 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -141.91 10.06 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.58 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.4 p90 -158.4 85.64 0.86 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.993 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.4 t -141.2 -59.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.978 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 17.98 4.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.434 1.083 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.98 57.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -137.49 -46.75 0.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -92.59 6.56 46.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.12 -50.54 3.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.273 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.02 -64.53 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -47.18 -52.61 15.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 110.322 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 10.6 tm0? -55.21 -30.01 59.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -104.19 33.77 3.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -104.19 62.46 0.74 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -101.46 13.97 33.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.945 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.75 -62.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.987 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -89.81 -52.84 4.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.17 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -51.45 120.14 4.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 111.008 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 178.06 130.61 1.43 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.476 1.11 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 58.8 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 0.0 111.02 179.986 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.511 0.196 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 602' ' ' THR . . . . . 0.403 HG21 ' N ' ' B' ' 603' ' ' GLU . 1.0 OUTLIER -54.33 -37.38 64.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.421 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . 0.403 ' N ' HG21 ' B' ' 602' ' ' THR . 1.0 OUTLIER -138.24 111.52 7.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -50.9 -35.71 34.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 13.6 mt-30 -53.27 -37.04 61.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.582 ' CE3' ' HG3' ' A' ' 41' ' ' GLN . 36.0 p-90 -146.76 93.42 2.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -61.48 125.89 25.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.461 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 20.5 t80 -64.27 -52.36 59.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 111.04 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -61.31 -13.71 21.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.531 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -91.17 -63.44 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.424 HG13 ' O ' ' A' ' 37' ' ' SER . 0.0 OUTLIER -60.75 -28.84 43.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 0.765 . . . . 0.0 109.288 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.461 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 38.1 tt0 -69.0 -56.86 6.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.49 -15.63 59.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.531 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -53.21 -51.34 62.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.532 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -54.77 -51.21 66.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.285 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.5 -33.82 55.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -69.89 -36.94 75.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.51 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 45.9 mm -62.16 -44.71 99.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.19 -63.23 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.25 -32.83 51.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 9.5 m120 -76.79 -33.7 58.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.273 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.51 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 26.4 t -64.32 -55.83 19.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 71.7 p -58.46 -36.71 74.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.392 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.6 m -53.6 -50.77 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.99 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.484 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -68.63 -30.98 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.3 t-160 -57.78 -51.77 68.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.571 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -78.84 -45.64 20.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.984 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.488 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 4.7 mt -43.44 -55.51 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.481 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.4 OUTLIER -51.01 -44.19 60.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -66.75 -28.75 68.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.434 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.5 mt-10 -74.53 -43.56 55.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.309 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -72.19 -36.71 59.99 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.644 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -55.56 -34.09 64.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.488 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 53.4 mt-30 -66.51 -25.4 66.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.329 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.485 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -85.2 -37.15 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.982 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.0 OUTLIER -43.65 -50.82 7.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 637' ' ' THR . . . . . 0.436 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.0 OUTLIER -64.91 -29.01 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 110.393 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.488 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.3 mttp -76.86 -37.11 56.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.579 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.5 mm? -86.72 -12.91 46.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.583 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -44.48 -41.74 6.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.523 ' HB1' ' CG2' ' A' ' 5' ' ' THR . . . -62.3 -31.31 71.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.579 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -52.97 -39.13 62.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.581 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 22.0 m-90 -77.01 -24.0 52.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 107.989 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 154.95 -50.1 0.48 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . -171.68 167.59 40.65 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.8 p -88.62 77.61 7.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.044 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 160.41 -25.74 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 111.014 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.38 142.52 56.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.7 -33.38 15.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.49 -75.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.583 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 3.4 t80 -50.2 -33.01 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -58.0 -54.34 47.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.351 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.431 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.82 37.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.147 . . . . 0.0 111.014 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.581 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 41.1 t -80.45 -40.56 19.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.441 0.73 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.543 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -56.56 -49.92 73.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' B' ' 660' ' ' ALA . 4.8 pt20 -65.52 -42.73 91.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.4 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 24.2 mtmt -62.54 -28.3 69.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.644 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 25.4 t-105 -73.86 -55.23 6.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 108.029 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.495 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.43 -26.88 68.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.463 ' O ' HG21 ' B' ' 663' ' ' THR . . . -54.06 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 55.0 p -50.76 -24.69 3.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.417 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.486 ' HB3' ' HA ' ' B' ' 659' ' ' ASP . . . -55.71 -82.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.495 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.98 -26.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 110.371 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.517 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 43.5 tp10 -65.15 -49.4 70.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.509 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.66 -22.79 46.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -73.42 -50.63 20.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.517 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.6 p30 -64.86 -38.78 92.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.507 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -63.04 -38.62 91.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.484 ' CD1' HD11 ' B' ' 625' ' ' ILE . 1.5 mt -66.61 -44.79 81.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -62.13 -53.42 55.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -60.78 -31.32 70.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.49 HD13 ' CG2' ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.05 -46.42 51.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.429 ' O ' ' OG ' ' B' ' 677' ' ' SER . . . -72.36 -18.41 61.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -72.85 -30.94 64.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.524 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 65.7 m -106.29 -10.16 16.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 0.0 110.416 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.532 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 7.1 mt -95.59 -53.44 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.429 ' OG ' ' O ' ' B' ' 673' ' ' ALA . 91.7 p -44.61 -29.55 0.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.005 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.524 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -66.16 -28.59 68.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.528 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -49.02 -23.53 1.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -55.18 -81.7 0.06 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.53 1.143 . . . . 0.0 110.982 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.442 ' O ' ' N ' ' B' ' 684' ' ' ALA . 0.2 OUTLIER -115.25 -39.67 3.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 0.788 . . . . 0.0 110.329 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.48 ' HB1' ' CA ' ' B' ' 678' ' ' GLU . . . -39.57 -67.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.421 ' C ' ' O ' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -35.91 -32.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.463 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.21 41.72 0.95 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.34 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.469 ' N ' ' O ' ' B' ' 682' ' ' ALA . 3.2 m -119.62 -85.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER 178.06 152.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.441 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.7 pp20? -59.22 117.81 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 85.51 -36.3 3.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.489 1.118 . . . . 0.0 110.973 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -91.0 9.81 29.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.416 ' HA ' ' CB ' ' B' ' 685' ' ' SER . 13.7 p -73.82 106.17 3.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 691' ' ' THR . . . . . 0.69 ' O ' ' CD1' ' B' ' 694' ' ' PHE . 5.5 t -44.41 -32.72 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.362 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . 0.412 ' HA3' ' CZ ' ' B' ' 694' ' ' PHE . . . -38.4 -33.44 0.19 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.446 ' O ' ' C ' ' B' ' 694' ' ' PHE . 0.9 OUTLIER -80.86 33.2 0.32 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 0.728 . . . . 0.0 110.992 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.69 ' CD1' ' O ' ' B' ' 691' ' ' THR . 10.8 m-85 -34.0 104.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 111.016 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.953 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 81.8 mt-10 -112.39 -53.76 2.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 110.254 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.18 92.37 4.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.62 -49.92 8.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -120.62 -3.6 9.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.414 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -44.28 134.73 4.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -46.89 -31.63 3.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.88 -43.07 76.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -77.49 -50.73 12.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.575 ' O ' ' N ' ' A' ' 14' ' ' ALA . 17.4 mt -53.58 -48.88 68.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.241 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.489 ' CB ' ' HB2' ' A' ' 83' ' ' SER . . . -68.03 -27.7 66.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -72.17 -37.04 69.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.402 ' HG2' ' O ' ' A' ' 9' ' ' THR . 51.1 mm-40 -93.9 -47.0 6.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.575 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.84 -48.88 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.15 -31.46 8.52 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.517 1.136 . . . . 0.0 111.03 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -85.17 -30.16 24.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.554 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 87.3 t80 -73.6 -54.81 7.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -39.34 -36.01 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 110.355 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.63 -43.64 68.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.525 ' N ' ' O ' ' A' ' 17' ' ' PHE . 58.9 mt -56.84 -55.95 17.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.454 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 2.4 t -55.89 -44.84 78.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.02 -50.74 61.92 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -66.9 -33.63 76.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.528 HD22 ' CD1' ' A' ' 68' ' ' LEU . 18.0 tp -62.16 -40.03 94.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.474 ' CD ' HD11 ' A' ' 68' ' ' LEU . 2.0 mtmm -71.04 -42.37 69.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.434 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -55.71 -47.64 76.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.458 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 70.9 mm-40 -66.45 -45.01 81.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.475 ' CG2' ' HB3' ' A' ' 61' ' ' ALA . 51.7 mt -56.24 -56.41 13.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -54.93 -39.59 69.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.522 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.1 -46.91 72.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.554 HG11 ' CE2' ' A' ' 57' ' ' PHE . 13.4 t -64.81 -46.86 90.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -53.2 -40.26 64.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -53.84 6.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.018 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.493 HG22 ' CA ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -55.03 -48.17 73.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 110.365 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.519 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -59.13 -15.91 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.548 ' C ' ' NE2' ' A' ' 39' ' ' GLN . . . -66.25 -14.61 62.03 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.525 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -102.67 -11.3 18.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 0.763 . . . . 0.0 110.017 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.56 ' HG ' ' CG2' ' B' ' 676' ' ' ILE . 0.8 OUTLIER -83.15 -75.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.324 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.66 ' NE2' ' H ' ' A' ' 40' ' ' GLY . 0.0 OUTLIER -48.06 -15.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.66 ' H ' ' NE2' ' A' ' 39' ' ' GLN . . . -86.19 2.78 87.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.461 1.101 . . . . 0.0 111.057 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.596 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 22.6 tt0 -158.77 114.91 2.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 0.784 . . . . 0.0 110.33 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.622 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 85.3 m95 -164.11 168.99 18.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 107.988 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.454 ' HG3' ' CE ' ' B' ' 683' ' ' MET . 5.3 mmt180 -133.9 53.24 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 110.305 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 73.62 147.65 1.08 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.545 1.153 . . . . 0.0 110.991 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 73.44 -76.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 0.771 . . . . 0.0 109.256 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.491 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -59.83 -23.72 63.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.622 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -73.02 -69.25 1.42 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.972 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.537 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -54.68 -28.95 51.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 0.771 . . . . 0.0 110.43 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.419 ' CB ' ' CG2' ' B' ' 675' ' ' THR . . . -70.34 -46.46 64.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.497 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -77.43 -56.92 4.13 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.492 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -46.93 -40.11 13.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -74.79 -35.76 62.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.477 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -69.66 -32.12 70.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.497 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 3.6 t -71.65 -39.42 69.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.424 HG22 ' NE2' ' A' ' 51' ' ' GLN . 28.3 t -65.65 -55.69 18.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -54.38 -50.2 68.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.554 ' CE2' HG11 ' A' ' 31' ' ' VAL . 3.0 t80 -59.89 -50.89 71.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 6.6 mm-40 -50.95 -57.68 7.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -53.22 -34.43 57.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.47 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -74.52 -32.44 62.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.475 ' HB3' ' CG2' ' A' ' 28' ' ' ILE . . . -57.76 -46.83 83.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.411 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 17.7 m-80 -61.46 -53.63 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.4 mmmt -50.86 -42.29 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.401 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.0 OUTLIER -71.08 -34.58 71.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.453 ' NZ ' HG23 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -64.08 -31.79 73.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 11.6 tp60 -74.83 -53.54 8.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.27 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.595 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -63.92 -27.78 69.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.275 -179.953 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.528 ' CD1' HD22 ' A' ' 24' ' ' LEU . 10.9 mt -66.28 -44.07 84.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.2 t0 -79.78 -45.52 18.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.538 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 4.7 pt-20 -46.73 -40.02 12.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.554 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 3.9 mt -80.85 -53.26 12.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.265 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.9 p -54.37 -23.03 13.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.9 m -92.8 -30.89 15.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.387 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.531 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.5 m-80 -50.13 -56.03 12.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.452 ' CG2' HG13 ' A' ' 80' ' ' VAL . 2.2 mp -58.85 -47.44 89.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.97 -41.96 59.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -79.95 -17.78 52.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.21 -22.96 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 116.28 18.9 5.67 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.452 HG13 ' CG2' ' A' ' 75' ' ' ILE . 0.2 OUTLIER -118.47 90.97 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.4 ' O ' ' OE1' ' A' ' 81' ' ' GLN . 0.7 OUTLIER -134.72 8.28 3.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.558 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 5.0 p90 -145.2 116.2 7.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 110.973 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.489 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 12.6 t -140.17 -49.56 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.975 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 87' ' ' GLU . 22.0 ptt-85 -88.32 15.32 7.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -44.11 -27.34 0.38 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.424 ' N ' ' C ' ' A' ' 84' ' ' ARG . 1.1 m-20 -91.28 40.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 84' ' ' ARG . 0.0 OUTLIER -83.87 -8.86 59.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 110.299 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -78.57 -9.07 59.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -96.06 22.69 7.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 3.9 pt20 -70.89 -5.43 30.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.133 . . . . 0.0 110.245 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -62.57 -12.73 24.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -89.99 14.25 12.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.431 ' CG ' ' O ' ' A' ' 93' ' ' LEU . 0.4 OUTLIER -77.98 58.83 2.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 9.1 t -94.59 -26.31 16.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 110.028 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 1.6 p -49.02 -66.7 0.36 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . 0.411 ' O ' ' N ' ' A' ' 98' ' ' GLY . 0.8 OUTLIER -59.92 -41.76 92.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -44.87 95.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.979 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 96' ' ' GLN . . . -78.22 -170.34 36.3 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.123 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 39.7 t80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 111.02 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.498 0.189 . . . . 0.0 110.973 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 7.9 t -59.68 -23.98 63.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.409 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -152.76 115.01 4.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.444 1.09 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -64.1 -49.16 73.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . 0.416 ' O ' ' CD1' ' B' ' 606' ' ' TRP . 15.8 pt20 -38.32 -39.47 0.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 110.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.635 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 3.9 m95 -169.74 91.33 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -44.99 94.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.534 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 2.5 t80 -56.45 -44.0 80.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -59.53 -15.92 21.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.158 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -83.98 -63.79 1.65 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.553 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.9 OUTLIER -67.23 -29.2 45.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 0.78 . . . . 0.0 109.318 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.534 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 2.0 tp10 -57.96 -39.09 77.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.62 -16.86 35.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.493 ' CA ' HG22 ' A' ' 34' ' ' THR . . . -58.05 -51.74 68.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.435 1.084 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.447 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -54.74 -50.83 67.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -32.06 43.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.401 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -72.2 -41.61 66.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.511 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 49.6 mm -58.54 -42.97 86.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -58.23 -56.35 23.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.32 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -60.27 -37.18 92.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.444 1.09 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.488 ' CB ' HG21 ' A' ' 31' ' ' VAL . 21.5 m120 -72.57 -33.59 66.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 17.4 t -61.06 -54.88 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.5 p -61.12 -38.18 85.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.458 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -51.41 -47.05 63.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.024 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.476 HD11 ' CD1' ' B' ' 669' ' ' LEU . 1.0 OUTLIER -73.6 -33.28 38.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 9.6 t-160 -58.79 -46.03 88.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 t -80.93 -48.73 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.503 ' CB ' HD11 ' A' ' 24' ' ' LEU . 1.2 mt -42.89 -54.59 4.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.505 ' CD2' HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -52.6 -43.49 65.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -68.2 -28.52 67.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.412 ' C ' HD12 ' A' ' 20' ' ' ILE . 11.9 mm-40 -73.89 -44.16 56.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.434 ' N ' HG23 ' A' ' 20' ' ' ILE . . . -73.55 -36.18 54.59 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.631 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -57.05 -32.32 66.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 0.736 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.0 mm-40 -70.99 -22.59 62.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.519 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -92.98 -31.05 15.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 110.036 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -45.6 -51.92 11.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.438 1.086 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -22.99 65.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.439 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' B' ' 635' ' ' SER . 22.5 mtmt -82.96 -28.94 29.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.519 ' N ' ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.52 -12.04 28.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.556 ' HB2' ' CG ' ' B' ' 651' ' ' TYR . . . -45.32 -46.14 12.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.457 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -52.79 -31.05 36.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.502 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.34 -21.57 60.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.542 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 19.3 m-90 -93.23 -2.88 54.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 107.966 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 112.24 6.54 23.89 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.457 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.24 179.32 18.37 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 21.8 p -107.39 -12.24 15.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.93 25.16 26.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -111.75 137.89 49.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 0.794 . . . . 0.0 110.032 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -52.2 -29.14 21.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.15 -69.7 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.556 ' CG ' ' HB2' ' B' ' 640' ' ' ALA . 7.0 t80 -52.08 -33.83 41.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -57.02 -53.62 55.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 110.348 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.429 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -56.74 -23.7 45.49 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.542 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 40.7 t -80.95 -42.64 20.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.539 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.34 -52.12 60.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.456 ' O ' ' N ' ' B' ' 660' ' ' ALA . 4.3 pt20 -62.28 -39.4 92.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.408 ' CD ' ' O ' ' B' ' 653' ' ' GLY . 49.0 mttt -64.53 -28.04 69.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.631 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 41.1 t-105 -76.04 -54.53 6.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 108.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.47 ' O ' ' CG2' ' B' ' 663' ' ' THR . 9.7 t70 -65.13 -28.37 69.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.468 ' O ' HG21 ' B' ' 663' ' ' THR . . . -54.55 -90.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.436 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 77.0 p -49.89 -25.52 3.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.359 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.546 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.71 -83.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.47 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.01 -27.61 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.368 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.486 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 39.6 tp10 -64.03 -49.36 72.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 110.245 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.515 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.65 -25.97 45.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -70.6 -53.02 17.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.508 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -62.6 -41.64 99.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.277 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.508 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -60.25 -38.87 84.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.476 ' CD1' HD11 ' B' ' 625' ' ' ILE . 1.7 mt -65.46 -46.02 81.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.286 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' B' ' 674' ' ' ARG . 38.5 mt-30 -63.32 -51.92 64.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 110.3 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.6 t30 -60.96 -31.46 71.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.47 ' CD1' ' HA ' ' A' ' 54' ' ' VAL . 0.4 OUTLIER -74.25 -49.3 23.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.464 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -69.76 -19.11 63.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.364 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.42 ' N ' ' O ' ' B' ' 670' ' ' GLN . 0.2 OUTLIER -70.61 -32.98 70.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.531 ' O ' ' CH2' ' A' ' 42' ' ' TRP . 58.4 m -106.27 -9.05 17.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.4 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.56 ' CG2' ' HG ' ' A' ' 38' ' ' LEU . 4.0 mt -96.41 -54.8 6.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 35.6 t -45.22 -30.88 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.127 . . . . 0.0 109.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.462 ' HB2' ' CB ' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -66.99 -25.14 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.79 -34.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -38.54 -82.89 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.89 -38.54 2.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 0.752 . . . . 0.0 110.346 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.462 ' CB ' ' HB2' ' B' ' 678' ' ' GLU . . . -39.59 -44.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.454 ' CE ' ' HG3' ' A' ' 43' ' ' ARG . 0.2 OUTLIER -39.99 -27.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -101.8 -35.79 8.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.453 ' N ' ' O ' ' B' ' 682' ' ' ALA . 28.8 m -139.97 -100.89 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.962 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 686' ' ' THR . . . . . 0.433 ' O ' ' CB ' ' B' ' 687' ' ' GLU . 0.9 OUTLIER 178.27 104.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . 0.433 ' CB ' ' O ' ' B' ' 686' ' ' THR . 3.7 mt-10 165.1 161.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 88.27 -22.88 17.28 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . 0.41 ' ND2' ' HB3' ' B' ' 678' ' ' GLU . 1.4 p-10 -106.1 -57.3 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.451 ' CG2' ' HB2' ' B' ' 693' ' ' MET . 2.4 p -172.73 120.66 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 88.1 m -111.38 -26.79 8.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.374 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -65.28 -49.95 58.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.451 ' HB2' ' CG2' ' B' ' 690' ' ' VAL . 0.1 OUTLIER -74.84 -47.16 31.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 0.756 . . . . 0.0 111.018 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -47.68 162.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.275 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -116.81 -61.42 1.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 11.7 mmt -102.03 117.44 34.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.69 -61.99 1.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.262 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.498 ' C ' ' CG ' ' A' ' 6' ' ' ASP . 0.1 OUTLIER -119.18 -87.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.374 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.576 ' OD2' ' CG2' ' A' ' 9' ' ' THR . 0.0 OUTLIER 169.71 127.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.273 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' CB ' ' HA ' ' A' ' 80' ' ' VAL . . . -60.91 -38.18 84.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 109.262 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.417 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -53.46 -46.58 69.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.576 ' CG2' ' OD2' ' A' ' 6' ' ' ASP . 0.5 OUTLIER -75.04 -46.85 32.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 110.431 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.536 ' O ' ' N ' ' A' ' 14' ' ' ALA . 13.5 mt -55.49 -56.57 18.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.592 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -57.1 -27.99 62.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.0 OUTLIER -62.3 -42.72 99.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.442 ' HG3' ' HB3' ' B' ' 638' ' ' LYS . 15.9 mm-40 -98.54 -31.97 11.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 110.334 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.74 -51.64 67.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.35 -26.36 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -85.55 -27.19 25.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 0.735 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.578 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 75.8 t80 -74.73 -55.2 6.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -35.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.353 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -44.36 79.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.529 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.9 mt -61.96 -47.16 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 11.6 p -56.11 -53.19 59.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.62 -57.65 18.67 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 33.8 t0 -52.49 -38.96 60.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.773 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.478 HD12 ' CD2' ' B' ' 629' ' ' LEU . 4.4 mt -56.88 -45.3 82.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.433 ' HG3' ' HD2' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -67.56 -43.1 81.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.456 HG21 ' NE2' ' A' ' 30' ' ' GLN . 1.1 m -51.45 -49.1 62.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 55.1 mm-40 -65.73 -39.0 90.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.412 ' CG2' ' NZ ' ' A' ' 65' ' ' LYS . 12.7 mt -58.87 -57.74 9.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -54.35 -41.08 68.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.35 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.498 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.88 -44.12 73.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.505 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 27.2 t -70.56 -53.67 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -46.47 -42.61 15.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.287 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.19 -55.22 6.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.439 HG22 ' CA ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.2 -47.76 68.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.432 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.04 -32.16 33.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.09 -48.12 14.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -65.55 -31.77 73.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 0.736 . . . . 0.0 109.994 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.531 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -68.86 -66.55 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.509 ' N ' ' CD ' ' A' ' 39' ' ' GLN . 7.4 mm-40 -56.07 -28.66 58.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -79.84 3.08 71.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.533 1.146 . . . . 0.0 110.95 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.589 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -155.76 117.44 4.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 0.0 110.344 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.612 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 72.6 m95 -165.5 167.65 17.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 107.972 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -97.07 -44.94 6.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -175.41 -96.2 0.1 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -49.75 -54.24 20.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.537 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -50.96 -26.25 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.612 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.08 1.67 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.567 1.167 . . . . 0.0 111.033 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 20.6 p -54.81 -29.14 53.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 110.387 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.49 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -69.5 -52.71 23.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.511 ' O ' ' CG2' ' A' ' 54' ' ' VAL . . . -71.61 -56.92 4.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -45.54 -43.58 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -67.2 -51.83 48.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -53.09 -28.13 23.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.511 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 9.4 t -75.79 -55.82 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.7 t -47.63 -51.6 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.29 -51.08 71.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.471 ' CZ ' HG13 ' A' ' 31' ' ' VAL . 1.0 OUTLIER -58.81 -43.11 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.449 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 0.5 OUTLIER -57.25 -57.07 14.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.474 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 25.1 mm-40 -58.52 -26.96 64.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.335 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.496 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.74 -28.94 44.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.305 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.475 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -58.19 -54.81 42.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.782 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.77 -46.31 64.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.9 mtpp -56.75 -38.15 72.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.426 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -73.87 -34.14 64.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.472 ' HD3' ' N ' ' A' ' 65' ' ' LYS . 0.1 OUTLIER -69.07 -40.33 78.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.401 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 9.0 tp60 -66.19 -52.19 50.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.594 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -65.4 -26.07 67.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.563 HD22 ' CZ3' ' B' ' 658' ' ' TRP . 15.3 mt -72.9 -45.69 56.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.535 ' O ' ' N ' ' A' ' 73' ' ' THR . 3.2 t0 -72.97 -47.97 40.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.473 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 6.0 pt-20 -48.79 -43.45 38.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.578 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 15.8 mt -75.47 -52.31 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 p -59.17 -18.96 40.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 69' ' ' ASP . 15.5 m -92.3 -32.3 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -49.57 -55.05 14.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.433 HG12 ' HB3' ' B' ' 639' ' ' LEU . 1.8 mp -57.78 -45.56 87.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.07 -42.5 60.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.13 -17.71 56.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.88 -21.85 66.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.79 17.83 6.74 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.472 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.4 t -94.76 90.04 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.483 0.755 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -139.87 9.88 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.577 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 17.7 p90 -150.14 84.09 1.38 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 111.052 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.592 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 2.1 t -142.81 -57.97 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 6.2 ttt180 -88.54 17.72 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.309 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -75.64 57.53 0.99 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.7 OUTLIER -93.39 38.98 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 86' ' ' ASP . 36.3 tt0 -38.25 -41.54 0.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.427 ' O ' ' O ' ' A' ' 93' ' ' LEU . 0.6 OUTLIER -58.78 -48.24 81.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.265 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 86' ' ' ASP . 3.1 tt0 -87.06 25.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 89' ' ' GLN . 3.0 mt-30 -38.57 -78.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.39 -83.39 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.273 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -129.33 10.73 5.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.427 ' O ' ' O ' ' A' ' 88' ' ' GLU . 3.6 tp -74.92 58.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.15 -70.79 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.46 -50.43 6.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.012 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -93.3 26.41 2.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.29 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -45.63 104.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -164.03 -113.37 0.29 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.542 1.151 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.535 0.785 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 2.4 ptt? . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.506 0.193 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 9.6 m -38.95 -49.1 1.67 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.349 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -138.77 119.93 14.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -47.97 -37.42 14.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.261 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.2 mt-30 -52.4 -42.28 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.476 ' CD2' ' O ' ' B' ' 606' ' ' TRP . 50.0 p-90 -145.41 87.52 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 108.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 4.2 p30 -55.37 120.5 7.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -66.28 -21.59 66.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -81.4 -16.89 50.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.492 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -98.88 -64.03 0.85 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.576 ' CD1' ' CD ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -45.5 -25.65 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 0.772 . . . . 0.0 109.287 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.426 ' N ' ' C ' ' B' ' 610' ' ' GLY . 22.6 tt0 -68.2 -55.68 11.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.327 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.15 -16.22 55.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -47.03 -51.78 16.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.483 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.09 -51.93 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.08 -30.52 48.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.026 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -72.25 -39.29 68.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.474 ' O ' ' N ' ' B' ' 622' ' ' VAL . 39.8 mm -61.15 -46.96 95.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -54.85 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.18 -34.98 59.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.505 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 7.7 m120 -75.25 -31.57 60.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 0.774 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.482 HG21 ' CD2' ' B' ' 669' ' ' LEU . 25.4 t -67.25 -55.56 16.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.2 p -58.07 -37.69 74.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.372 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.495 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.1 m -52.49 -50.18 63.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.17 . . . . 0.0 110.016 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.499 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.37 -29.95 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.9 t-160 -59.02 -48.9 79.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.599 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -80.74 -44.96 17.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.48 ' HB2' ' O ' ' B' ' 624' ' ' SER . 2.7 mt -44.21 -54.79 5.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.52 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -51.84 -45.05 63.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -65.36 -27.14 68.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.432 ' C ' HD12 ' A' ' 20' ' ' ILE . 3.3 mt-10 -75.83 -48.83 19.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.322 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.435 ' HA3' ' CD1' ' A' ' 20' ' ' ILE . . . -69.09 -35.04 77.26 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.448 1.092 . . . . 0.0 110.989 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.663 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.2 tptt -53.34 -34.5 57.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 0.749 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.558 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 2.8 mm-40 -66.41 -30.75 71.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.497 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.2 OUTLIER -76.88 -33.55 57.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.049 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -46.38 -53.59 10.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 637' ' ' THR . . . . . 0.503 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.0 OUTLIER -64.94 -25.22 67.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.558 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 10.6 mttt -79.51 -34.42 41.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.497 ' N ' ' O ' ' B' ' 635' ' ' SER . 1.3 mm? -89.64 -12.54 39.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.595 ' HB3' ' CD1' ' B' ' 651' ' ' TYR . . . -45.51 -46.44 13.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.459 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -53.19 -31.23 41.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.58 -29.22 67.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.6 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 21.8 m-90 -86.48 -10.46 54.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 108.076 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 122.55 1.97 9.84 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.534 1.146 . . . . 0.0 110.968 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.459 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 149.09 -179.26 26.05 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.451 ' HB3' ' CB ' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -113.85 66.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 176.27 -33.84 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -49.41 145.61 4.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.427 0.722 . . . . 0.0 110.039 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -49.45 -33.44 14.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.28 -71.58 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.595 ' CD1' ' HB3' ' B' ' 640' ' ' ALA . 5.1 t80 -52.17 -31.19 30.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -59.63 -53.62 55.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 110.282 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.455 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -58.3 -22.65 51.28 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.031 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.6 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 55.4 t -81.45 -44.64 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.546 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.17 -50.9 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.455 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.1 pt20 -64.7 -36.38 84.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.137 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -65.67 -29.09 69.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.663 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 30.9 t-105 -74.36 -54.9 6.71 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.516 ' O ' ' CG2' ' B' ' 663' ' ' THR . 6.0 m-20 -63.84 -31.69 72.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.436 ' O ' HG21 ' B' ' 663' ' ' THR . . . -51.0 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 72.9 p -49.58 -27.25 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.368 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.52 ' CB ' HD13 ' B' ' 629' ' ' LEU . . . -56.91 -84.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.516 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.5 OUTLIER -44.97 -26.13 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.407 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.496 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 50.1 tp10 -65.04 -48.67 73.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.28 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.533 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.6 tm? -80.12 -24.82 40.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -72.07 -50.1 31.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.928 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.475 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -65.0 -41.03 95.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.475 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.8 -36.81 82.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.533 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.6 OUTLIER -68.22 -47.06 68.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' B' ' 674' ' ' ARG . 5.7 mt-30 -60.73 -54.32 46.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -57.15 -34.81 68.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.339 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.451 ' HG ' ' CD1' ' B' ' 676' ' ' ILE . 0.2 OUTLIER -71.35 -43.32 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . . . . . . . . . . . -74.36 -17.55 60.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' B' ' 670' ' ' GLN . 3.3 mtt180 -73.74 -29.85 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.354 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.499 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 98.4 m -107.44 -7.89 16.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.438 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.483 ' CG2' ' HA ' ' B' ' 615' ' ' ALA . 6.7 mt -96.31 -54.89 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 33.0 t -45.92 -29.44 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 110.041 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.97 -18.56 64.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.417 ' HA ' ' HB3' ' B' ' 683' ' ' MET . . . -41.74 -57.28 2.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -96.88 6.81 64.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.448 1.092 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.446 ' CB ' ' HA ' ' B' ' 678' ' ' GLU . 1.3 tp60 -106.42 -69.34 0.83 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.485 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -92.17 -68.79 0.78 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.437 ' C ' ' O ' ' B' ' 682' ' ' ALA . 1.7 tmt? -34.49 -34.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -85.74 -49.02 8.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.485 ' N ' ' O ' ' B' ' 682' ' ' ALA . 14.7 m -57.08 -80.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.9 t -170.95 164.4 7.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.397 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -87.41 129.42 35.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.296 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 111.82 -13.05 27.19 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.477 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -58.52 -51.7 68.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 0.736 . . . . 0.0 109.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 12.6 t -97.74 135.48 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 2.9 m -106.73 -23.08 12.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.406 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -68.94 -44.27 68.92 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 4.0 mpp? -99.07 -72.86 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 0.755 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -55.91 137.31 50.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.977 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.423 ' CG ' ' N ' ' A' ' 3' ' ' MET . 13.4 pt-20 -68.33 -54.24 18.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.423 ' N ' ' CG ' ' A' ' 2' ' ' GLU . 0.0 OUTLIER -142.22 160.55 40.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.9 -25.07 14.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 1.143 . . . . 0.0 109.321 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.509 ' CG2' ' HB1' ' B' ' 641' ' ' ALA . 32.4 p -101.86 -6.06 24.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.349 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.1 OUTLIER -39.42 143.66 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.34 -23.48 65.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.68 -47.11 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.415 HG21 ' N ' ' A' ' 10' ' ' LEU . 15.3 t -66.47 -31.9 72.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.514 ' CB ' HG23 ' A' ' 80' ' ' VAL . 25.6 mt -71.79 -54.17 11.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.496 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -58.32 -28.37 64.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.01 -41.3 97.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.408 ' OE1' ' O ' ' A' ' 9' ' ' THR . 2.0 mp0 -95.59 -36.53 11.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -54.94 -55.16 33.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.73 -33.52 19.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -78.82 -36.04 43.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.574 ' O ' ' N ' ' A' ' 20' ' ' ILE . 92.4 t80 -62.72 -55.58 25.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.997 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -39.9 -38.81 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.1 ttm105 -66.48 -38.59 87.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.574 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.4 mt -67.45 -46.75 82.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.418 ' OG ' ' HB3' ' A' ' 68' ' ' LEU . 18.2 t -60.25 -48.35 82.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.79 -55.89 27.28 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.488 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 1.3 m-20 -55.48 -55.52 30.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.289 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.496 HD23 ' CD2' ' B' ' 629' ' ' LEU . 8.7 tp -48.13 -37.62 15.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.457 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -73.87 -34.79 64.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.422 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 0.9 OUTLIER -60.57 -46.56 89.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.574 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.8 mp0 -67.98 -46.89 70.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.29 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.449 HG23 ' NZ ' ' A' ' 65' ' ' LYS . 32.5 mt -53.08 -48.18 53.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.13 -42.4 93.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -54.87 -50.67 68.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.594 HG13 ' CZ ' ' A' ' 57' ' ' PHE . 21.2 t -60.99 -55.9 21.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.411 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 2.2 mt-10 -46.29 -42.89 15.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.86 -54.32 8.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -53.85 -40.62 66.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.4 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.531 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.46 -34.76 50.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.73 -50.31 8.56 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 17.5 m -65.62 -25.55 67.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 0.75 . . . . 0.0 110.011 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.603 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.5 OUTLIER -77.12 -67.28 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.531 ' HG2' ' O ' ' A' ' 35' ' ' ALA . 5.3 mm-40 -56.79 -18.2 11.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -85.77 2.18 87.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.576 ' HB2' ' CZ3' ' B' ' 606' ' ' TRP . 24.6 tt0 -155.86 113.85 3.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 0.769 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.587 ' CZ3' ' HB1' ' A' ' 46' ' ' ALA . 66.2 m95 -163.35 158.3 21.1 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.46 -92.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -157.65 42.96 0.51 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.478 1.111 . . . . 0.0 111.024 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -168.89 -47.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 0.777 . . . . 0.0 109.301 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.587 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -74.96 -23.21 58.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.92 -67.38 1.82 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.52 1.138 . . . . 0.0 111.003 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.404 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 12.5 p -50.81 -27.33 7.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 110.401 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.464 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -78.8 -46.78 18.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.511 ' N ' HG23 ' B' ' 675' ' ' THR . . . -77.43 -63.59 1.34 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.541 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -39.85 -35.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.452 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -77.08 -47.42 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.478 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -54.79 -56.42 19.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.51 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.85 -39.88 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.0 t -56.77 -56.16 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -61.24 -51.34 69.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.594 ' CZ ' HG13 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -55.89 -38.28 69.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 -179.948 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.469 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.7 mm-40 -60.31 -57.65 11.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 14.1 mm-40 -52.39 -30.18 27.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.472 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.38 -26.5 30.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.529 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.32 -59.15 5.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.624 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -55.03 -49.86 70.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.457 ' CG ' HG23 ' B' ' 661' ' ' THR . 1.5 tppt? -50.76 -37.12 40.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.33 -45.1 49.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.308 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.529 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.0 -42.73 80.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.4 ' NE2' ' OE2' ' A' ' 70' ' ' GLU . 24.3 tm0? -63.47 -51.13 66.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.449 ' OE1' ' OE1' ' A' ' 70' ' ' GLU . 0.8 OUTLIER -62.19 -26.58 68.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.431 HD22 ' CZ3' ' B' ' 658' ' ' TRP . 16.1 mt -71.56 -54.35 10.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.7 t70 -64.68 -52.09 59.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.528 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.8 pt-20 -48.06 -48.1 33.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 110.277 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.528 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 90.1 mt -71.19 -38.24 69.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.55 -28.71 69.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.986 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.0 OUTLIER -90.71 -25.17 20.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.7 m-80 -58.74 -23.9 60.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.403 ' O ' ' N ' ' A' ' 78' ' ' ALA . 8.7 mm -72.53 -52.93 20.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -51.68 -24.77 6.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -78.38 -28.51 47.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.256 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.474 ' CB ' ' O ' ' B' ' 642' ' ' ALA . . . -63.9 -22.16 66.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.24 18.61 7.58 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.497 1.123 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.514 HG23 ' CB ' ' A' ' 10' ' ' LEU . 2.0 t -96.66 90.62 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.479 0.753 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -140.97 9.66 2.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 0.0 110.332 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.577 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.7 p90 -151.27 82.76 1.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.496 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -139.0 -57.02 0.61 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.999 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.37 17.59 5.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.501 1.126 . . . . 0.0 110.249 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -78.03 56.51 1.62 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 13.1 t0 -137.69 -51.55 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -65.0 -32.16 73.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -47.11 37.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -90.09 23.72 2.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.94 -69.03 0.14 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -87.86 -81.25 0.25 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.31 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -122.64 -81.54 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.316 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -112.99 -100.75 0.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -148.55 -67.98 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.99 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 21.1 m -80.33 -47.66 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.99 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -90.73 27.31 1.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.274 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 20.0 ptt? -87.05 129.6 34.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.113 . . . . 0.0 110.97 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 38.47 92.13 0.01 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.492 1.12 . . . . 0.0 110.942 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 57.0 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 110.976 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 14.7 ptt? . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.527 0.203 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 20.6 m -40.34 -43.18 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 4.9 pt-20 -146.93 124.89 11.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -86.11 11.49 11.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 57.8 mt-30 -59.15 -59.19 5.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.576 ' CZ3' ' HB2' ' A' ' 41' ' ' GLN . 47.8 p-90 -146.78 117.42 7.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 107.997 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -123.15 170.45 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -56.49 -39.56 73.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -81.26 -3.77 53.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.34 -62.68 0.83 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.603 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -54.24 -20.66 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 0.767 . . . . 0.0 109.324 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 43.6 tt0 -60.77 -44.97 96.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 0.0 110.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.33 -19.86 29.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.449 ' HB1' ' O ' ' B' ' 611' ' ' ILE . . . -48.36 -51.67 25.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.496 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -58.53 -49.31 77.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.28 -30.8 52.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -72.35 -40.76 67.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.494 ' CD1' ' HA ' ' A' ' 31' ' ' VAL . 44.8 mm -59.18 -46.64 91.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -52.95 -67.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.39 -32.1 29.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.467 ' CB ' HG21 ' A' ' 31' ' ' VAL . 6.6 m120 -76.23 -30.75 58.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.504 HG22 ' CB ' ' B' ' 673' ' ' ALA . 41.2 t -67.56 -55.42 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -59.17 -38.91 80.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.541 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 27.7 m -50.62 -50.48 54.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.989 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.454 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.8 OUTLIER -69.44 -28.77 39.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.327 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.8 t-160 -58.18 -48.58 79.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 109.595 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 627' ' ' SER . . . . . 0.545 ' O ' ' N ' ' B' ' 630' ' ' ASP . 0.6 OUTLIER -81.83 -49.45 10.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.995 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.574 ' CD1' ' OE1' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -40.66 -43.87 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.306 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.498 ' CD1' ' HB1' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -63.61 -41.63 98.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . 0.545 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.3 OUTLIER -69.32 -47.28 64.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.489 ' CG ' HD12 ' A' ' 20' ' ' ILE . 0.0 OUTLIER -62.43 -35.13 78.29 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.474 ' HA3' ' CD1' ' A' ' 20' ' ' ILE . . . -77.0 -38.83 29.35 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.657 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.7 OUTLIER -54.58 -32.65 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 0.742 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -67.54 -26.01 66.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.464 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -86.56 -21.37 26.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -63.4 -52.09 63.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.21 -31.36 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.407 ' CE ' ' HG2' ' A' ' 13' ' ' GLU . 8.8 mtmm -77.83 -25.19 48.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.509 ' O ' ' N ' ' B' ' 642' ' ' ALA . 7.7 mt -100.57 -8.87 22.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.175 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.597 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.42 -37.15 10.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.268 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.509 ' HB1' ' CG2' ' A' ' 5' ' ' THR . . . -61.34 -30.61 70.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.509 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -56.55 -24.87 49.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.571 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 19.9 m-90 -90.38 -18.98 24.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.467 1.105 . . . . 0.0 108.033 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.61 -25.84 2.12 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.462 1.101 . . . . 0.0 110.98 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.452 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 170.69 -173.81 44.52 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 15.7 p -112.94 75.07 0.89 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.999 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 164.18 -27.84 0.21 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.92 144.35 45.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 0.764 . . . . 0.0 109.995 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 7.9 pt-20 -49.56 -36.29 23.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.05 -73.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.258 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.597 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.1 t80 -52.23 -33.14 39.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.38 -53.9 53.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.7 -25.25 43.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.571 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 36.9 t -79.7 -43.56 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.353 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.568 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.76 -49.82 67.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.254 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.466 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -63.81 -37.45 87.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.437 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 21.4 mtpt -67.28 -30.24 70.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.657 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 50.6 t-105 -74.03 -55.56 5.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.474 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.92 -29.56 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.466 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -55.1 -88.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.457 HG23 ' CG ' ' A' ' 63' ' ' LYS . 70.5 p -50.38 -25.61 4.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.363 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.55 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.36 -85.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.483 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.0 OUTLIER -45.07 -29.98 0.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.472 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.2 tp10 -61.12 -49.18 78.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.322 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.7 tm? -78.41 -32.46 48.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -63.79 -52.18 61.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.483 ' ND2' ' O ' ' B' ' 663' ' ' THR . 85.6 m-20 -60.71 -50.73 72.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.553 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -51.42 -46.8 63.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.543 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.6 OUTLIER -57.68 -45.12 86.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.544 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -56.65 -54.17 49.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . 0.438 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.0 t30 -69.1 -24.5 64.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.491 ' CD2' HD13 ' B' ' 676' ' ' ILE . 2.0 tm? -75.95 -42.36 48.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.504 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -83.87 -21.2 32.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.544 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -66.87 -29.27 69.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.511 HG23 ' N ' ' A' ' 50' ' ' ALA . 33.1 m -104.88 -9.58 17.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.551 ' O ' ' N ' ' B' ' 679' ' ' ALA . 9.3 mt -99.46 -53.05 8.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 31.1 t -43.49 -28.84 0.4 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.955 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.489 ' HB2' ' CB ' ' B' ' 682' ' ' ALA . 18.1 pt-20 -69.56 -35.96 75.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 110.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.551 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.69 -27.24 0.1 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.462 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.21 -81.32 0.02 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.551 1.157 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -119.82 -11.46 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 0.0 110.276 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.489 ' CB ' ' HB2' ' B' ' 678' ' ' GLU . . . -58.12 -66.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 5.5 tpt -37.31 -29.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.1 -47.81 7.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.435 ' N ' ' O ' ' B' ' 682' ' ' ALA . 19.8 m -84.45 -99.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.969 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 686' ' ' THR . . . . . 0.4 ' CG2' ' HB3' ' B' ' 693' ' ' MET . 1.4 t -121.54 127.85 51.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.483 1.115 . . . . 0.0 110.405 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -125.98 173.62 9.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 113.87 -37.98 3.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.451 1.094 . . . . 0.0 111.024 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . 0.483 ' O ' ' HB ' ' B' ' 690' ' ' VAL . 36.2 t-20 -104.4 -70.72 0.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.483 ' HB ' ' O ' ' B' ' 689' ' ' ASN . 0.3 OUTLIER 177.74 -167.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 691' ' ' THR . . . . . 0.555 ' HA ' ' CE2' ' B' ' 694' ' ' PHE . 3.7 m -75.44 -51.2 13.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.43 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . 0.408 ' C ' ' O ' ' B' ' 691' ' ' THR . . . -35.96 -33.47 0.06 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.442 ' N ' ' O ' ' B' ' 691' ' ' THR . 0.0 OUTLIER -52.19 -43.26 64.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 0.0 110.979 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.555 ' CE2' ' HA ' ' B' ' 691' ' ' THR . 23.1 p90 -117.56 134.99 54.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.948 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -123.7 -60.2 1.47 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -108.07 76.44 1.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.994 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.43 ' CG ' HG21 ' A' ' 5' ' ' THR . 1.2 ptmt -100.49 -27.78 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.43 HG21 ' CG ' ' A' ' 4' ' ' LYS . 67.4 p -109.2 -4.35 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 110.404 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.454 ' CG ' ' HB ' ' A' ' 9' ' ' THR . 7.9 p-10 -39.23 127.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -49.26 -25.78 2.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.31 -48.36 78.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.454 ' HB ' ' CG ' ' A' ' 6' ' ' ASP . 1.0 OUTLIER -68.8 -34.3 75.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.513 HD12 ' CB ' ' B' ' 642' ' ' ALA . 21.8 mt -69.2 -55.52 10.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.482 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -56.74 -27.91 60.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.36 -42.34 98.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 37.6 mm-40 -98.22 -38.73 9.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 110.332 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -53.88 -54.81 33.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.28 -29.15 6.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.466 1.104 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -85.66 -36.01 20.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 0.735 . . . . 0.0 109.336 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.578 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 85.7 t80 -59.59 -55.76 30.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -38.55 -36.51 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.7 ttt180 -66.6 -46.12 76.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.148 . . . . 0.0 110.273 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.521 ' N ' ' O ' ' A' ' 17' ' ' PHE . 16.0 mt -60.32 -46.02 95.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.487 ' CB ' HD21 ' A' ' 68' ' ' LEU . 15.9 p -57.32 -54.72 43.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.027 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.79 -59.69 9.88 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.463 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 0.2 OUTLIER -52.03 -50.56 61.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 0.786 . . . . 0.0 109.303 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.504 HD11 ' CB ' ' B' ' 628' ' ' LEU . 11.1 tp -53.26 -36.13 60.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HB2' ' NZ ' ' A' ' 65' ' ' LYS . 3.5 ttpp -76.37 -41.9 46.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -56.41 -44.17 80.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.429 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -70.63 -44.57 66.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.44 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 32.6 mt -58.17 -39.62 73.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.05 -41.07 74.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.41 ' O ' ' HB ' ' A' ' 34' ' ' THR . 63.5 mt-30 -56.41 -45.48 80.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.325 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.473 ' CG1' HD23 ' B' ' 672' ' ' LEU . 38.3 t -64.77 -53.56 40.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.177 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -45.99 -44.94 15.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.61 -53.0 10.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.487 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -52.67 -45.32 66.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.355 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.462 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.85 -33.69 50.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.84 -47.75 18.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.537 1.148 . . . . 0.0 111.043 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.419 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.1 m -65.76 -33.3 75.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.523 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -67.89 -64.39 0.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 109.354 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.462 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.35 -25.59 10.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.293 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.16 1.48 86.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.594 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.1 OUTLIER -145.58 105.1 3.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 0.758 . . . . 0.0 110.319 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.609 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 62.4 m95 -163.77 166.39 22.09 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.78 -49.82 3.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -170.49 -81.65 0.05 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -62.8 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 109.274 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -49.89 -26.03 3.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.346 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.609 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -70.6 -68.41 1.64 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.509 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 51.0 p -57.78 -29.22 64.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 110.416 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.494 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -67.1 -49.25 65.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.501 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -78.06 -61.8 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.489 ' O ' ' CG2' ' A' ' 55' ' ' VAL . 0.5 OUTLIER -39.78 -35.85 0.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.509 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -77.72 -46.84 20.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -53.75 -58.73 6.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.604 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.1 OUTLIER -53.18 -55.72 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.489 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 7.7 t -42.51 -56.12 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -59.0 -51.08 71.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.509 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.49 -36.17 66.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 111.004 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.507 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 12.8 mt-30 -60.33 -58.23 9.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.515 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.6 mm-40 -55.05 -27.71 46.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.487 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.66 -27.43 34.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 109.287 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.492 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -59.03 -60.34 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.656 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.88 -46.54 64.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.449 ' CG ' HG23 ' B' ' 661' ' ' THR . 1.7 tppt? -55.43 -34.9 64.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.563 1.165 . . . . 0.0 109.295 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -39.53 63.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.492 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 1.0 OUTLIER -62.44 -36.16 81.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.409 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.0 OUTLIER -66.52 -52.62 43.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.427 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 1.0 OUTLIER -64.46 -26.71 68.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 -179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.487 HD21 ' CB ' ' A' ' 21' ' ' SER . 5.9 mt -74.35 -54.07 8.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -62.98 -51.71 65.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.524 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.2 pt-20 -50.45 -47.57 56.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.538 1.149 . . . . 0.0 110.373 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.578 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 88.5 mt -68.23 -49.83 63.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.7 p -60.73 -21.78 63.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.03 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 13.0 m -92.19 -32.36 15.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -49.5 -54.54 17.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.417 ' HA ' ' HB2' ' B' ' 642' ' ' ALA . 1.6 mp -62.16 -48.01 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.46 -37.87 40.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -81.14 -17.43 49.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.22 -25.26 67.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.91 18.43 6.41 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.49 1.119 . . . . 0.0 110.977 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.49 HG23 ' CB ' ' A' ' 10' ' ' LEU . 3.1 t -83.85 90.31 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.773 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -144.18 10.85 1.52 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.605 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.9 p90 -152.49 86.98 1.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 110.962 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.482 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 9.5 t -143.16 -55.34 0.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -85.47 12.91 7.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.574 1.171 . . . . 0.0 110.298 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -76.53 56.57 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 90' ' ' GLN . 1.0 OUTLIER -137.85 -59.15 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.251 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.66 -41.78 95.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.305 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -56.71 -61.96 2.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.28 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -90.85 22.57 3.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.263 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' ASP . 4.9 tp60 -39.54 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 110.357 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -98.31 -72.71 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -126.49 -75.22 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.302 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.424 ' CD1' ' H ' ' A' ' 94' ' ' SER . 2.7 pp -121.3 -65.65 1.12 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.605 ' O ' ' N ' ' A' ' 97' ' ' MET . 11.6 m -148.8 30.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 109.993 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 78.7 p -39.86 -27.58 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.977 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 94' ' ' SER . 1.1 tt0 -87.82 28.76 0.98 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' MET . . . . . 0.605 ' N ' ' O ' ' A' ' 94' ' ' SER . 12.7 tpt -124.09 106.99 10.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 173.98 148.86 6.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.486 1.117 . . . . 0.0 110.945 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 97.8 m-85 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.433 0.725 . . . . 0.0 111.055 179.959 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.527 0.204 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.1 m -61.96 -49.63 75.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.411 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -141.44 110.35 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 110.293 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -50.85 -46.46 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.308 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -41.39 -52.19 3.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.568 ' CZ3' ' HG3' ' A' ' 41' ' ' GLN . 17.7 p-90 -153.36 100.77 2.47 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . 0.423 ' OD1' ' N ' ' B' ' 610' ' ' GLY . 25.3 t-20 -71.03 132.13 44.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.416 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 2.4 m-85 -62.7 -54.18 43.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.999 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -63.69 -12.15 31.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.087 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' B' ' 614' ' ' ALA . . . -92.47 -58.52 1.35 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.04 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.419 HG13 ' O ' ' A' ' 37' ' ' SER . 0.0 OUTLIER -65.9 -20.56 27.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.277 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.416 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 2.5 tp10 -77.5 -57.29 3.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.73 -16.62 59.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.345 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.504 ' CB ' ' O ' ' B' ' 610' ' ' GLY . . . -50.94 -51.38 52.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.468 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -54.09 -51.68 63.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.69 -30.45 43.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.53 -41.22 60.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.487 HD12 ' CG2' ' A' ' 34' ' ' THR . 32.2 mm -58.33 -45.1 89.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -56.11 -66.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.72 -31.17 45.27 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -75.97 -37.31 58.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.472 HG21 ' CD2' ' B' ' 669' ' ' LEU . 24.4 t -59.46 -54.98 26.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.8 p -62.76 -36.98 84.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.413 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.459 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 38.2 m -51.49 -43.12 62.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.475 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.6 OUTLIER -72.41 -35.33 51.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -61.63 -47.85 83.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.605 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.22 -37.58 61.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.504 ' CB ' HD11 ' A' ' 24' ' ' LEU . 1.8 mt -56.1 -52.12 65.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.511 ' CD2' ' HB1' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -60.87 -35.61 77.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.61 -33.37 75.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.45 ' C ' HD12 ' A' ' 20' ' ' ILE . 21.5 mm-40 -77.37 -39.89 45.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.404 ' O ' ' N ' ' B' ' 635' ' ' SER . . . -73.45 -39.11 51.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.647 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.07 -37.0 19.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 109.315 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -69.3 -31.28 69.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.252 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.507 ' O ' ' CG ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -79.27 -18.99 51.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.023 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.99 -52.22 57.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.01 -30.72 67.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.365 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 12.0 mtmt -78.54 -27.05 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.509 ' O ' ' N ' ' B' ' 642' ' ' ALA . 17.4 mt -93.6 -13.8 27.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.588 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -46.22 -42.44 14.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.441 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -54.23 -29.4 46.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.513 ' CB ' HD12 ' A' ' 10' ' ' LEU . . . -63.74 -27.72 69.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.553 ' CD1' HG22 ' B' ' 654' ' ' VAL . 16.3 m-90 -83.86 -38.51 21.07 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.7 65.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 84.76 143.66 6.31 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 2.0 p -77.83 -23.49 48.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.994 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.67 30.73 7.52 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.51 150.73 30.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 0.793 . . . . 0.0 109.987 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.73 -29.84 70.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -54.13 -74.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.588 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 6.0 t80 -49.38 -34.48 16.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -55.57 -53.2 59.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.133 . . . . 0.0 110.284 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.474 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -57.16 -24.78 52.45 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.553 HG22 ' CD1' ' B' ' 643' ' ' TRP . 39.0 t -80.18 -44.25 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 0.769 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.567 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -51.69 -52.04 51.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.474 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.0 OUTLIER -63.85 -36.74 84.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.264 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.6 OUTLIER -65.8 -29.72 70.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.647 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 63.1 t-105 -75.53 -53.51 8.52 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.474 ' CA ' ' HB3' ' B' ' 662' ' ' ALA . 42.1 t0 -62.08 -32.3 72.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.409 ' O ' HG21 ' B' ' 663' ' ' THR . . . -52.33 -88.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.449 HG23 ' CG ' ' A' ' 63' ' ' LYS . 55.3 p -50.6 -25.89 4.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.29 -84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.409 HG21 ' O ' ' B' ' 660' ' ' ALA . 0.2 OUTLIER -46.17 -26.36 0.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.444 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.487 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 7.9 tp10 -65.22 -48.78 72.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.496 ' CD1' ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -80.07 -25.11 40.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -71.32 -46.12 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.488 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -68.89 -40.55 79.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.509 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -61.56 -38.73 88.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.485 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 2.7 mt -67.23 -47.7 70.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -61.54 -54.56 41.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -58.59 -31.24 67.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.604 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 0.2 OUTLIER -73.58 -45.22 54.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.43 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -73.55 -21.06 60.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' B' ' 670' ' ' GLN . 1.8 mtt180 -69.5 -31.49 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.494 HG23 ' CB ' ' A' ' 49' ' ' ALA . 39.5 m -105.65 -9.17 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.389 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.482 ' CD1' ' HG ' ' B' ' 672' ' ' LEU . 11.3 mt -98.36 -55.93 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.43 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 72.9 p -44.99 -31.7 1.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.975 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.607 ' OE1' ' CE1' ' B' ' 694' ' ' PHE . 20.0 pt-20 -59.33 -24.85 63.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . . . . . . . . . . . -43.8 -26.68 0.27 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.446 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -38.3 -82.1 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.48 1.112 . . . . 0.0 111.018 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.465 ' O ' ' N ' ' B' ' 684' ' ' ALA . 32.2 tp60 -120.8 -38.78 2.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.293 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.479 ' O ' ' N ' ' B' ' 684' ' ' ALA . . . -38.04 -73.52 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.423 ' C ' ' O ' ' B' ' 682' ' ' ALA . 1.2 tmt? -35.71 -31.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.955 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.479 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.15 -49.88 7.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.468 ' N ' ' O ' ' B' ' 682' ' ' ALA . 63.8 m -48.65 -85.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -163.42 154.04 16.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.409 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.07 113.0 1.35 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 82.54 21.81 59.45 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.517 1.136 . . . . 0.0 110.969 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 30.9 t30 -47.89 -52.49 19.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 0.789 . . . . 0.0 109.281 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.412 ' O ' ' HB2' ' B' ' 694' ' ' PHE . 21.6 m -105.86 110.9 32.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 66.6 m -87.68 18.5 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 110.425 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -88.52 -56.98 1.91 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.971 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.421 ' O ' ' O ' ' B' ' 674' ' ' ARG . 0.0 OUTLIER -105.39 32.49 4.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 111.003 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.607 ' CE1' ' OE1' ' B' ' 678' ' ' GLU . 0.4 OUTLIER -117.12 92.03 3.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.969 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -129.88 -63.67 0.9 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 9.3 mtp -76.57 76.59 3.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 110.978 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.89 -32.09 11.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.463 ' O ' ' C ' ' A' ' 6' ' ' ASP . 44.1 p -108.24 -4.75 17.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.523 ' HD2' ' N ' ' A' ' 6' ' ' ASP . 9.9 p-10 -35.54 124.28 0.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -47.64 -27.4 1.87 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.92 96.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.461 ' HB ' ' CG ' ' A' ' 6' ' ' ASP . 1.1 t -75.32 -41.9 55.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.362 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.508 ' O ' ' CB ' ' A' ' 14' ' ' ALA . 28.3 mt -60.54 -41.44 94.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.46 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -72.2 -29.13 63.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tm0? -68.3 -33.18 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.251 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 49.1 mm-40 -98.14 -43.4 7.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.508 ' CB ' ' O ' ' A' ' 10' ' ' LEU . . . -54.42 -45.99 73.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.37 -35.99 56.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.553 1.158 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 9.4 m-20 -74.93 -35.83 62.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 0.754 . . . . 0.0 109.342 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.6 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 88.1 t80 -64.53 -52.66 56.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.018 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -40.26 -34.62 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.5 -40.8 66.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.545 ' N ' ' O ' ' A' ' 17' ' ' PHE . 19.5 mt -64.06 -46.06 94.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.48 -51.42 69.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.005 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.42 -57.3 20.59 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.491 1.119 . . . . 0.0 111.004 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.455 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 29.0 m-20 -53.42 -52.74 58.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.497 ' CD1' ' HB3' ' B' ' 628' ' ' LEU . 12.9 tp -49.43 -42.64 43.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.458 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -69.64 -36.4 76.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.417 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.3 m -60.58 -52.79 63.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.41 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.58 ' N ' ' CD ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -58.28 -50.8 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.42 HG23 ' NZ ' ' A' ' 65' ' ' LYS . 5.5 mt -52.28 -39.9 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.06 -41.09 97.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.447 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 42.8 mm-40 -57.34 -47.4 81.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.492 ' CG1' HD23 ' B' ' 672' ' ' LEU . 32.6 t -61.91 -55.52 23.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.436 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 0.8 OUTLIER -46.01 -38.03 7.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -54.73 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.493 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.66 -41.1 66.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.397 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.531 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -51.26 -35.28 36.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.56 -52.68 7.38 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.15 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 35.3 m -60.12 -27.79 67.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 0.782 . . . . 0.0 109.975 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.542 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -79.14 -69.94 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.531 ' HG2' ' O ' ' A' ' 35' ' ' ALA . 7.0 mm-40 -51.31 -33.06 27.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.594 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -80.77 2.14 80.74 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.454 1.097 . . . . 0.0 111.026 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.566 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -147.89 109.09 4.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 110.336 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.636 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 75.1 m95 -163.29 179.23 7.53 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 108.017 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -121.13 -47.25 2.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -166.29 -94.75 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -46.53 -65.71 0.51 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 0.771 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.526 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -49.27 -25.44 2.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.636 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -64.96 -70.61 1.04 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.514 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -60.36 -41.88 94.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.496 ' CB ' ' CG2' ' B' ' 675' ' ' THR . . . -50.11 -48.78 53.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.513 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -78.11 -63.62 1.35 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.466 ' CD ' ' C ' ' A' ' 51' ' ' GLN . 0.1 OUTLIER -40.49 -36.58 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.107 . . . . 0.0 110.298 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -73.15 -50.05 24.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.446 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -53.45 -58.89 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.513 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -53.63 -38.84 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.401 HG22 ' O ' ' A' ' 51' ' ' GLN . 1.3 t -57.43 -56.09 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.4 mtp85 -62.38 -51.6 66.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.482 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.65 -37.24 67.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -60.75 -59.62 5.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.449 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 24.0 mm-40 -54.13 -28.27 38.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.481 ' HB3' ' NE2' ' A' ' 64' ' ' GLN . . . -81.68 -27.91 33.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.508 ' O ' ' CE ' ' A' ' 65' ' ' LYS . . . -59.82 -35.38 74.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.527 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -77.97 -57.56 3.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.468 ' CG ' HG23 ' B' ' 661' ' ' THR . 0.5 OUTLIER -49.34 -34.51 16.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.256 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.7 ' OE1' ' N ' ' A' ' 64' ' ' GLN . 0.0 OUTLIER -76.48 -42.07 44.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.508 ' CE ' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -61.03 -30.84 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 21.5 tp60 -71.99 -56.21 6.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.465 ' CD ' ' C ' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -65.57 -25.84 67.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.498 HD11 ' CZ3' ' B' ' 658' ' ' TRP . 28.5 tp -72.31 -42.93 64.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -76.8 -49.78 15.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 1.118 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.4 pt-20 -46.07 -47.99 17.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.6 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 26.5 mt -64.99 -37.87 81.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -67.85 -26.05 65.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.995 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 m -91.78 -26.16 18.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.432 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -59.24 -25.15 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.487 HG23 ' CB ' ' A' ' 14' ' ' ALA . 13.8 mm -68.9 -54.09 22.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.926 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -50.79 -27.45 7.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.294 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -77.14 -25.93 52.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.435 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -64.28 -23.48 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.49 18.8 6.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.403 HG22 ' O ' ' A' ' 75' ' ' ILE . 1.9 t -87.9 91.34 3.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.6 tt0 -142.43 10.37 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.567 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.2 p90 -159.61 86.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.46 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 5.8 t -143.02 -56.94 0.42 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.997 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.6 18.09 4.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -79.39 56.26 2.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.259 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.451 ' OD1' ' CB ' ' A' ' 89' ' ' GLN . 1.2 t0 -107.23 41.13 1.54 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' GLN . 0.4 OUTLIER -41.0 -50.03 3.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -46.81 -40.5 13.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.451 ' CB ' ' OD1' ' A' ' 86' ' ' ASP . 2.4 tt0 -82.03 -28.06 32.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -82.98 -6.93 59.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.13 . . . . 0.0 110.352 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' GLU . 2.0 tp60 -42.83 -61.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -126.0 -80.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.428 ' CD1' ' H ' ' A' ' 94' ' ' SER . 0.5 OUTLIER -121.52 -81.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.605 ' O ' ' N ' ' A' ' 97' ' ' MET . 80.6 p -147.94 31.88 0.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 109.998 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' SER . . . . . 0.42 ' C ' ' O ' ' A' ' 94' ' ' SER . 0.1 OUTLIER -37.0 -29.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 110.042 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . 0.517 ' N ' ' O ' ' A' ' 94' ' ' SER . 6.5 tp60 -84.44 29.63 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' MET . . . . . 0.605 ' N ' ' O ' ' A' ' 94' ' ' SER . 0.0 OUTLIER -84.28 157.32 21.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -115.47 54.62 0.57 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.531 1.144 . . . . 0.0 110.974 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.493 0.761 . . . . 0.0 110.98 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 13.0 mmt . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.472 0.177 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.5 t -46.47 -42.04 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.411 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -143.03 112.51 6.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 15.4 tt0 -77.25 -36.19 54.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -44.98 -36.66 3.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.594 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 0.3 OUTLIER -141.74 91.37 2.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 108.0 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . 0.427 ' O ' ' OD1' ' B' ' 607' ' ' ASN . 6.4 p30 -41.05 97.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.539 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 1.2 p90 -67.1 -21.69 65.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -66.51 -10.41 44.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.268 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.27 -64.41 0.83 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.512 1.133 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.542 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.2 OUTLIER -56.55 -34.5 41.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 0.759 . . . . 0.0 109.319 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 4.7 tt0 -55.52 -34.49 64.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.333 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.85 -17.75 37.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.456 ' O ' ' CG2' ' A' ' 34' ' ' THR . . . -61.36 -52.97 62.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.489 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.66 -47.8 79.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.8 -29.87 55.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.956 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -74.59 -41.42 60.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.493 HD12 ' CG2' ' A' ' 34' ' ' THR . 32.2 mm -59.4 -44.58 92.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -55.98 -53.51 56.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.46 -39.72 98.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.485 1.116 . . . . 0.0 111.031 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.465 ' CB ' HG21 ' A' ' 31' ' ' VAL . 11.5 m120 -69.86 -36.1 75.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.474 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 24.9 t -59.39 -54.04 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.8 p -61.31 -38.6 87.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.399 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.451 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.32 -47.68 62.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.048 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.477 HD12 ' CD1' ' B' ' 669' ' ' LEU . 1.1 mp -72.22 -30.86 37.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -59.69 -46.86 87.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.598 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 12.7 m -80.62 -47.96 13.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.983 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.497 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.5 mt -43.36 -54.67 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.483 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.7 OUTLIER -51.94 -44.19 63.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -66.59 -25.47 66.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.435 ' C ' HD12 ' A' ' 20' ' ' ILE . 1.5 mt-10 -74.63 -46.47 38.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -72.43 -36.01 59.48 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.498 1.124 . . . . 0.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 2.7 tptt -54.94 -32.98 61.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 0.774 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 5.9 mm-40 -72.39 -25.77 61.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.479 ' HB3' ' CD1' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -88.89 -18.33 27.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.97 -179.927 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.88 -52.04 61.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -29.2 66.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 28.3 mtmt -80.66 -24.19 39.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.521 ' O ' ' CB ' ' B' ' 642' ' ' ALA . 16.9 mt -99.26 -8.84 24.42 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.6 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -45.2 -48.16 12.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.423 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -52.28 -31.56 33.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.521 ' CB ' ' O ' ' B' ' 639' ' ' LEU . . . -54.92 -27.58 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.585 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 17.1 m-90 -89.62 -24.98 21.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 108.021 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 150.62 -25.4 1.06 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.423 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 172.02 179.83 43.2 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.401 ' HA ' ' CB ' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -106.71 67.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 0.776 . . . . 0.0 109.986 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 168.59 -30.84 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.458 1.099 . . . . 0.0 110.978 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.85 144.46 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 0.0 110.021 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -50.16 -36.15 29.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.6 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 3.8 t80 -51.72 -33.69 35.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.439 ' O ' ' NE2' ' B' ' 656' ' ' GLN . 4.2 mt-30 -58.01 -54.11 50.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 110.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.94 -25.17 44.76 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.585 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 41.0 t -80.19 -45.42 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 109.34 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.553 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.4 OUTLIER -50.63 -49.93 55.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.572 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.4 OUTLIER -62.52 -35.81 80.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.408 ' O ' ' OG1' ' B' ' 661' ' ' THR . 54.7 mttt -67.79 -31.83 71.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.67 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 49.1 t-105 -74.38 -55.72 5.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 107.994 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.463 ' O ' ' CG2' ' B' ' 663' ' ' THR . 9.4 t70 -63.16 -33.75 76.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.572 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -56.82 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.625 ' O ' ' NE2' ' A' ' 64' ' ' GLN . 2.4 p -50.92 -24.09 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.373 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.551 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -60.37 -82.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.463 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.91 -23.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.401 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HB3' ' O ' ' B' ' 661' ' ' THR . 23.6 tp10 -64.48 -50.71 66.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.56 ' HB2' ' HG2' ' A' ' 64' ' ' GLN . 1.1 tm? -78.31 -30.29 48.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.437 1.086 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -65.62 -48.86 70.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.5 p30 -66.34 -40.15 89.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.509 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.86 -36.53 81.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.477 ' CD1' HD12 ' B' ' 625' ' ' ILE . 0.8 OUTLIER -69.6 -40.37 76.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' B' ' 674' ' ' ARG . 2.5 mt-30 -65.16 -50.95 63.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.327 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -61.88 -31.24 71.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.52 ' CD1' HD13 ' B' ' 676' ' ' ILE . 1.8 tp -73.89 -49.1 26.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.467 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -70.98 -19.61 62.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.464 ' NH1' ' CB ' ' B' ' 695' ' ' ALA . 2.6 mtm180 -70.22 -33.25 71.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.496 ' CG2' ' CB ' ' A' ' 49' ' ' ALA . 99.7 m -104.86 -11.33 16.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.577 ' O ' ' N ' ' B' ' 679' ' ' ALA . 8.8 mt -94.91 -56.32 5.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.467 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 70.4 p -42.89 -34.22 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.962 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.578 ' HB3' ' CE1' ' B' ' 694' ' ' PHE . 0.1 OUTLIER -63.28 -32.34 73.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 110.267 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.577 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.06 -29.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.152 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.23 -82.67 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.477 ' O ' ' N ' ' B' ' 684' ' ' ALA . 1.4 mt-30 -115.62 -30.08 6.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 0.781 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.539 ' CB ' ' HB2' ' B' ' 678' ' ' GLU . . . -39.17 -71.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.14 -29.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.951 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.477 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -87.34 -46.9 9.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 34.1 m -51.81 -88.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.984 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -173.63 157.38 3.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -77.91 121.46 24.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.304 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 78.91 10.66 85.98 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.495 1.122 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -85.96 -53.48 5.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.54 HG22 ' CE1' ' B' ' 694' ' ' PHE . 4.8 m -78.26 119.38 27.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 3.6 m -122.92 -45.96 2.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -49.42 -59.59 7.01 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.37 -49.07 46.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.805 . . . . 0.0 111.031 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.578 ' CE1' ' HB3' ' B' ' 678' ' ' GLU . 7.3 m-85 -65.44 162.12 18.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 111.03 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . 0.464 ' CB ' ' NH1' ' B' ' 674' ' ' ARG . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -127.81 -66.84 0.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.4 ' HA ' ' OD2' ' A' ' 6' ' ' ASP . 0.7 OUTLIER -125.12 86.27 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 0.0 110.985 -179.975 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.14 -66.76 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.338 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.485 ' HB ' ' CB ' ' B' ' 641' ' ' ALA . 0.1 OUTLIER -119.2 -2.52 10.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.39 180.0 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.57 ' N ' ' OD2' ' A' ' 6' ' ' ASP . 0.1 OUTLIER -35.1 132.16 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.463 ' HB1' ' CZ ' ' A' ' 82' ' ' TYR . . . -46.41 -34.95 5.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.67 -44.61 93.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.474 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -72.46 -50.66 24.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.416 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.499 ' O ' ' N ' ' A' ' 14' ' ' ALA . 44.0 mt -54.49 -50.83 66.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.485 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -61.12 -27.95 68.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 179.938 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -65.17 -39.79 93.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.298 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 56.4 mm-40 -96.37 -42.66 8.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.499 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.66 -49.78 67.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -51.25 -31.96 28.16 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.143 . . . . 0.0 110.994 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.2 m-20 -77.7 -35.31 52.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 0.799 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.578 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 91.6 t80 -67.12 -56.17 11.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.7 OUTLIER -37.26 -34.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -70.84 -47.88 56.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.542 1.151 . . . . 0.0 110.255 -179.948 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.53 ' N ' ' O ' ' A' ' 17' ' ' PHE . 22.8 mt -56.32 -48.53 79.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.479 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.4 m -57.47 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -53.46 -56.16 21.19 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.419 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 1.0 OUTLIER -57.16 -44.39 83.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 0.772 . . . . 0.0 109.286 -179.996 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.491 HD11 ' CB ' ' B' ' 628' ' ' LEU . 13.7 tp -50.83 -38.14 47.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.94 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.477 ' CD ' ' HG3' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -72.15 -41.54 66.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.451 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.6 m -55.13 -50.16 69.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.594 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -62.86 -50.79 69.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 82.1 mt -52.5 -43.29 41.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.958 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -63.2 -40.53 97.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.451 ' HG2' ' O ' ' A' ' 26' ' ' THR . 13.1 mm-40 -54.99 -52.68 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.505 ' HA ' ' CD1' ' B' ' 618' ' ' ILE . 45.3 t -61.32 -58.92 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.409 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 6.7 mt-10 -45.42 -35.96 4.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.33 -54.69 5.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.513 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.76 -42.71 68.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.467 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.46 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -51.81 -22.64 3.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.5 -52.39 41.74 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.568 1.167 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.03 -20.91 66.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 0.781 . . . . 0.0 109.999 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.596 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -80.12 -68.92 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.46 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.88 -22.52 10.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 110.35 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -88.78 -1.16 80.61 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.481 1.113 . . . . 0.0 110.99 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.511 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 22.5 mt-30 -150.36 111.42 4.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 0.759 . . . . 0.0 110.35 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.603 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 66.8 m95 -162.11 152.77 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.153 . . . . 0.0 107.982 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -142.59 76.76 1.55 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.33 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 128.49 -155.24 20.39 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.57 -24.54 63.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -51.78 -32.81 32.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.603 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.99 -68.9 1.49 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.424 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 19.6 p -53.1 -27.66 21.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 0.798 . . . . 0.0 110.377 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.493 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -70.13 -50.71 37.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.5 ' N ' HG23 ' B' ' 675' ' ' THR . . . -78.11 -60.39 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.505 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER -39.49 -35.2 0.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.444 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.3 -44.79 17.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.505 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -54.62 -59.37 4.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.498 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.29 -37.54 36.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.404 HG22 ' O ' ' A' ' 51' ' ' GLN . 1.7 t -57.76 -55.64 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 3.5 mtt-85 -62.18 -50.65 70.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.527 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -54.9 -36.96 65.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.45 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.8 mm-40 -61.71 -55.53 29.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.461 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 mm-40 -56.14 -27.78 55.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.463 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.39 -29.11 34.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.56 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.38 -46.39 83.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.503 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 1.8 m-80 -60.31 -50.77 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -49.24 -41.76 38.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.487 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -69.78 -42.43 73.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.56 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -55.85 -35.14 66.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.431 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.7 OUTLIER -69.56 -56.07 8.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.429 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 2.2 mp0 -60.06 -25.54 65.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.487 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 3.7 tp -69.35 -56.29 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.4 OUTLIER -67.05 -52.24 44.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -44.73 -47.85 10.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.578 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 76.5 mt -73.55 -40.36 55.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.418 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -62.98 -27.46 69.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.031 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.493 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -91.69 -31.19 15.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.1 m-80 -51.91 -29.61 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.498 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 17.8 mm -68.82 -53.34 27.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -53.91 -24.15 15.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.309 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -79.33 -26.03 42.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -66.85 -19.67 65.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.952 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.69 14.62 8.6 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.485 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 2.0 t -89.46 90.33 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.368 179.941 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -138.32 8.7 2.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.559 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 23.4 p90 -146.8 92.85 2.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.416 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 11.4 t -138.82 -46.18 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.977 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -87.86 14.41 8.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.142 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -49.23 -23.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -88.9 42.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -83.63 8.23 14.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.168 . . . . 0.0 110.311 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -59.82 -29.52 68.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.317 179.961 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.9 mp0 -89.55 21.8 3.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.313 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -74.68 -15.7 60.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.45 -80.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.71 -81.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.585 1.178 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.512 ' CD1' ' N ' ' A' ' 94' ' ' SER . 2.8 tm? -121.79 -82.59 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.512 ' N ' ' CD1' ' A' ' 93' ' ' LEU . 1.7 m -125.14 28.66 6.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.493 1.12 . . . . 0.0 109.999 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -39.65 -40.33 0.89 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.009 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 25.4 tp60 -93.59 -26.33 17.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 97' ' ' MET . . . . . 0.471 ' HB2' ' CB ' ' A' ' 94' ' ' SER . 0.3 OUTLIER -74.7 172.36 12.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 110.991 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -73.52 151.69 45.21 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 88.0 t80 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 111.001 179.975 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 11.2 mmt . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.458 0.17 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 7.4 t -47.21 -24.99 0.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.44 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 34.1 mt-10 -154.54 114.77 3.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 17.5 mt-30 -63.55 -32.77 74.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -51.89 -28.45 16.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.585 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 14.8 p-90 -172.22 94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 3.3 p30 -65.85 87.67 0.1 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.125 . . . . 0.0 109.343 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.582 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 16.9 t80 -48.78 -53.44 19.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -57.55 -17.08 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -90.84 -61.94 1.26 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.504 ' CG2' ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -59.7 -22.25 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 179.966 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.427 ' OE1' ' CZ ' ' B' ' 608' ' ' PHE . 0.6 OUTLIER -63.43 -52.76 60.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 -179.963 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -73.79 -20.95 60.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.433 ' HB2' HG21 ' A' ' 34' ' ' THR . . . -52.89 -49.85 65.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.481 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -57.5 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.12 -31.32 41.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.41 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -71.79 -33.34 68.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.513 HD12 ' CG2' ' A' ' 34' ' ' THR . 46.3 mm -66.44 -47.45 83.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -51.49 -66.16 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.84 -31.55 24.34 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.105 . . . . 0.0 111.015 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.472 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 7.3 m120 -77.3 -32.28 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 0.772 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.475 HG22 ' CB ' ' B' ' 673' ' ' ALA . 41.9 t -63.63 -56.19 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 70.0 p -62.92 -34.44 77.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.45 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 4.9 m -51.9 -45.22 64.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 110.014 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.449 HD13 ' CB ' ' A' ' 27' ' ' GLN . 0.6 OUTLIER -70.55 -37.91 71.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.6 t-160 -60.58 -47.68 85.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.54 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.7 m -75.29 -35.41 61.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 -179.936 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.523 ' O ' ' CG2' ' A' ' 20' ' ' ILE . 1.2 mt -58.9 -48.44 81.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.519 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -66.31 -34.53 78.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.38 -32.48 74.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.442 ' C ' HD12 ' A' ' 20' ' ' ILE . 31.3 mm-40 -78.14 -39.14 42.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.268 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.424 ' O ' ' N ' ' B' ' 635' ' ' SER . . . -74.25 -39.22 44.6 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.518 1.136 . . . . 0.0 110.949 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.61 -36.17 23.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.758 . . . . 0.0 109.318 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -70.06 -29.02 65.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.166 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.569 ' O ' ' CD2' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -82.58 -19.95 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -52.02 65.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -69.53 -28.78 66.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.386 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -78.55 -32.48 47.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.569 ' CD2' ' O ' ' B' ' 635' ' ' SER . 0.1 OUTLIER -90.14 -13.4 35.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.977 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.569 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -46.4 -41.17 13.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.485 ' CB ' ' HB ' ' A' ' 5' ' ' THR . . . -56.1 -30.03 61.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.504 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -62.19 -24.25 67.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.568 ' CD1' HG22 ' B' ' 654' ' ' VAL . 17.6 m-90 -87.91 5.65 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 107.972 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 89.56 53.59 2.41 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.562 1.164 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.428 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 107.6 163.09 21.55 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -101.42 -14.39 17.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 0.749 . . . . 0.0 109.968 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.55 17.22 46.98 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.57 138.06 34.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -52.33 -28.93 21.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.46 -71.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.569 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 3.0 t80 -50.25 -36.7 32.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.99 -53.33 58.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.66 -23.7 50.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.568 HG22 ' CD1' ' B' ' 643' ' ' TRP . 44.5 t -80.15 -44.6 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.505 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.92 -46.61 52.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.71 -37.4 86.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 68.4 mttt -65.74 -32.38 73.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.24 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.636 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 67.3 t-105 -72.28 -57.51 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.493 ' CA ' ' HB3' ' B' ' 662' ' ' ALA . 12.5 t70 -62.3 -30.94 71.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -52.64 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.429 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 73.0 p -51.31 -24.69 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.574 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -54.97 -83.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.495 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.0 OUTLIER -45.74 -26.3 0.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 110.367 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.463 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.9 tp10 -64.74 -49.94 68.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.533 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.7 tm? -78.08 -27.93 48.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -69.73 -50.83 39.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.495 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.6 m-20 -60.56 -53.15 60.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.527 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -49.61 -44.92 47.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 -180.0 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.533 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -60.72 -39.48 88.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.8 mt-30 -63.24 -50.64 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 110.323 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . 0.431 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 10.1 t30 -72.46 -25.55 61.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.505 ' HA ' ' CB ' ' A' ' 53' ' ' ALA . 1.2 tm? -76.47 -42.33 44.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.475 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -83.02 -17.83 41.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.3 mmt85 -71.35 -27.53 63.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.5 HG23 ' N ' ' A' ' 50' ' ' ALA . 51.7 m -103.95 -10.64 17.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.485 HD13 ' CD2' ' B' ' 672' ' ' LEU . 10.9 mt -95.22 -55.11 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 29.3 t -47.15 -31.25 3.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.42 ' C ' ' N ' ' B' ' 680' ' ' GLY . 0.1 OUTLIER -66.32 -22.45 66.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.86 -30.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -41.0 -84.08 0.01 OUTLIER Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.509 1.13 . . . . 0.0 110.995 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -121.5 -10.72 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 0.753 . . . . 0.0 110.316 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . . . . . . . . . . . -99.23 22.23 10.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.462 ' SD ' ' CD1' ' B' ' 611' ' ' ILE . 2.4 ttp -58.69 -25.3 62.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 110.981 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -102.68 -52.52 3.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 685' ' ' SER . . . . . . . . . . . . . 55.9 m -140.77 -95.42 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.996 -179.962 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 686' ' ' THR . . . . . 0.519 ' HB ' ' CE2' ' B' ' 694' ' ' PHE . 14.6 t -172.25 130.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 169.43 111.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.12 -13.58 59.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -95.98 -65.04 1.0 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.342 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.442 HG23 ' CG ' ' B' ' 693' ' ' MET . 2.0 p -174.57 134.13 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 95.3 m -119.49 -40.37 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 110.433 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -46.53 -48.69 16.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.46 1.1 . . . . 0.0 111.033 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.451 ' HE1' ' CD2' ' B' ' 694' ' ' PHE . 0.0 OUTLIER -66.57 -24.4 66.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 111.015 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.519 ' CE2' ' HB ' ' B' ' 686' ' ' THR . 0.1 OUTLIER -89.0 126.61 35.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.991 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 53.5 mt-10 -129.34 -60.01 1.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.318 179.95 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 1.3 ptt? -94.0 74.96 4.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 ttpm? -94.32 -57.33 2.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.426 1.079 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.479 ' CG2' ' HB1' ' B' ' 641' ' ' ALA . 62.4 p -94.81 -4.13 47.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 110.449 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.4 OUTLIER -39.55 140.86 0.44 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.8 -32.74 74.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.973 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.78 -45.63 93.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.402 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -73.15 -46.06 53.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.402 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 14' ' ' ALA . 13.5 mt -56.67 -43.15 80.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.492 ' HB3' ' CG1' ' A' ' 80' ' ' VAL . . . -68.66 -48.08 64.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -31.36 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.472 ' HG2' ' CD ' ' B' ' 638' ' ' LYS . 2.1 mp0 -92.29 -45.22 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.478 ' CB ' HG23 ' A' ' 75' ' ' ILE . . . -59.85 -51.55 69.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.76 -30.52 14.71 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.449 1.093 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -84.99 -28.57 25.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.585 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.9 t80 -72.18 -52.82 14.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 111.031 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -39.13 -38.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.145 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.42 -39.2 85.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.585 ' N ' ' O ' ' A' ' 17' ' ' PHE . 50.0 mt -65.1 -55.11 22.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.462 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 2.9 m -53.67 -45.47 70.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -53.06 48.27 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 31.2 m-20 -60.36 -33.51 72.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 0.748 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.501 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 4.1 mt -60.58 -44.81 95.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.504 ' CG ' HD22 ' A' ' 68' ' ' LEU . 0.9 OUTLIER -68.98 -42.21 76.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.425 ' O ' ' NE2' ' A' ' 30' ' ' GLN . 1.1 m -52.2 -55.33 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 -179.945 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 17.5 mm-40 -59.68 -43.61 93.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.089 . . . . 0.0 110.289 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.401 HG12 HD13 ' B' ' 665' ' ' LEU . 30.0 mt -58.15 -40.09 75.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -68.23 -40.81 81.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.457 ' O ' ' HB ' ' A' ' 34' ' ' THR . 18.6 mm-40 -54.25 -48.81 70.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.466 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 28.5 t -63.68 -56.78 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -48.91 -35.94 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.277 -179.945 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.66 -55.82 4.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.003 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.5 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.85 -40.68 69.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.384 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.448 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.81 -19.58 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.98 -54.27 36.48 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.4 m -62.41 -17.19 58.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 109.965 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -85.36 -70.07 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.34 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.448 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.19 -22.41 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.292 179.957 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.449 ' C ' ' CG ' ' A' ' 41' ' ' GLN . . . -88.11 -0.37 83.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.501 1.126 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 9.7 mt-30 -154.8 114.87 3.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 71.3 m95 -163.17 -175.14 4.15 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.413 ' C ' ' CD ' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -166.58 140.32 4.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.4 -111.0 3.54 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -109.41 -17.29 13.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 0.797 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -48.98 -34.23 12.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.586 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -73.4 -67.09 1.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.9 p -53.26 -27.53 22.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 0.0 110.415 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.514 ' CB ' HG22 ' B' ' 675' ' ' THR . . . -69.47 -53.66 18.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.43 ' O ' HG21 ' A' ' 54' ' ' VAL . . . -75.66 -57.3 3.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.8 OUTLIER -37.97 -49.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.356 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.436 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -63.84 -49.08 74.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -56.14 -30.09 61.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.504 ' CG1' ' OE1' ' A' ' 58' ' ' GLN . 6.6 t -73.33 -53.3 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.8 t -49.68 -54.73 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.4 ttm180 -56.27 -51.54 67.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.537 ' CD1' HD23 ' B' ' 665' ' ' LEU . 1.1 t80 -56.54 -44.81 81.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.504 ' OE1' ' CG1' ' A' ' 54' ' ' VAL . 20.8 mt-30 -54.83 -57.56 11.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -52.36 -32.82 40.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.512 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -73.01 -35.16 66.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.5 ' CA ' HD22 ' B' ' 665' ' ' LEU . . . -57.87 -34.14 69.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 11.6 m-80 -69.44 -53.59 18.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 14.6 mtpt -49.37 -42.86 43.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.451 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -71.0 -44.23 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.96 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.496 ' CE ' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -52.89 -32.58 45.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.38 -57.11 4.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.458 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 0.1 OUTLIER -56.52 -24.07 43.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 110.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.504 HD22 ' CG ' ' A' ' 25' ' ' LYS . 4.6 tp -71.59 -60.96 1.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.28 -50.83 72.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.3 pt-20 -48.51 -46.42 38.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.529 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 89.7 mt -72.57 -52.15 24.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.959 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.411 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -54.11 -26.61 28.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.4 -28.64 17.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.387 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.0 m-80 -55.77 -28.69 57.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.478 HG23 ' CB ' ' A' ' 14' ' ' ALA . 11.2 mm -71.65 -41.61 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.075 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.46 ' NH2' ' O ' ' A' ' 80' ' ' VAL . 5.2 mmp_? -60.2 -25.72 65.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -80.55 -27.06 37.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.283 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -63.07 -20.73 65.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.967 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.0 16.45 12.54 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.492 ' CG1' ' HB3' ' A' ' 11' ' ' ALA . 3.9 t -91.42 90.18 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.307 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -143.6 11.25 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.299 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.614 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 16.0 p90 -151.73 82.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 179.919 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.479 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -142.48 -62.97 0.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 179.997 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.6 ttt180 -90.46 -27.79 19.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . 0.429 ' HB3' ' CG ' ' A' ' 88' ' ' GLU . . . -107.91 58.69 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -76.55 -28.97 56.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -100.83 10.0 41.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 92' ' ' ALA . 2.7 tm-20 -44.05 -53.77 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.42 ' C ' ' O ' ' A' ' 88' ' ' GLU . 0.0 OUTLIER -36.81 -56.82 0.83 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.311 179.979 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 24.7 tt0 -59.26 -60.05 4.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.296 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -51.76 -22.59 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.952 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 88' ' ' GLU . . . -63.63 -72.04 0.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 179.95 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.478 ' CG ' ' O ' ' A' ' 93' ' ' LEU . 0.8 OUTLIER -75.8 60.91 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 92.7 p -111.42 -52.96 2.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.031 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 2.5 m -52.31 -51.16 60.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.018 179.981 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.15 -48.08 83.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -54.27 96.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 127.6 -171.71 18.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 38.5 m-85 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 179.962 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.49 0.186 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 4.4 m -40.49 -47.52 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.415 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -133.76 110.95 10.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -48.97 -47.87 43.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.953 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 12.3 mt-30 -39.31 -51.4 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.55 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 26.1 p-90 -145.19 93.8 2.43 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 23.3 m-20 -57.82 99.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.481 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 10.0 t80 -53.57 -52.73 58.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.59 -6.97 40.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -92.04 -45.09 3.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 -179.935 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.505 HG12 HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -87.38 -21.63 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 109.291 179.99 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.481 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 1.1 tt0 -69.94 -40.99 75.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 110.3 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.65 -23.5 27.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.413 ' O ' HG23 ' A' ' 34' ' ' THR . . . -46.97 -52.96 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.443 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -55.7 -50.91 69.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.42 -29.62 49.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 110.036 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -73.31 -34.52 65.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 179.946 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.5 HD12 ' CG2' ' A' ' 34' ' ' THR . 38.7 mm -65.7 -44.08 93.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -55.0 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.68 -32.98 47.94 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.034 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.466 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 4.5 m120 -76.3 -30.32 57.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 0.738 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.473 HG21 ' CD2' ' B' ' 669' ' ' LEU . 39.3 t -67.23 -56.03 15.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 81.4 p -58.26 -38.16 76.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.48 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 46.2 m -51.03 -51.95 47.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.993 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.471 HD12 ' CD1' ' B' ' 669' ' ' LEU . 0.9 OUTLIER -69.28 -29.87 43.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -58.26 -50.41 73.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.628 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 627' ' ' SER . . . . . 0.487 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.1 m -80.07 -46.51 16.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.024 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.501 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 2.0 mt -42.04 -50.03 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.951 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.486 HD13 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -59.23 -39.19 81.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' B' ' 627' ' ' SER . 15.9 t70 -66.16 -50.14 64.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.534 ' HG3' ' CD1' ' A' ' 20' ' ' ILE . 0.3 OUTLIER -61.5 -34.01 74.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 -179.983 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.74 -39.53 39.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.8 tptt -57.31 -32.27 66.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 0.75 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.487 ' O ' HG21 ' B' ' 637' ' ' THR . 33.3 mm-40 -69.95 -17.96 63.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.536 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.1 OUTLIER -93.37 -30.2 15.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -52.15 -37.07 53.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 637' ' ' THR . . . . . 0.487 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.3 OUTLIER -70.15 -65.19 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.402 -179.989 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.536 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -52.05 -28.74 18.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.977 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.536 ' CD2' ' O ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -89.02 -21.04 23.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 -179.976 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.605 ' HB1' ' CE1' ' B' ' 651' ' ' TYR . . . -47.7 -36.91 11.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.479 ' HB1' ' CG2' ' A' ' 5' ' ' THR . . . -59.67 -30.44 68.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.491 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -60.53 -17.65 47.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.584 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 16.0 m-90 -93.41 -38.46 11.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 0.0 108.029 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.87 65.14 0.06 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.408 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 81.97 140.79 3.38 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.73 159.81 33.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 0.759 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 66.09 6.23 31.09 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 648' ' ' SER . . . . . 0.461 ' O ' ' N ' ' B' ' 652' ' ' GLN . 27.6 p -75.93 145.97 40.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 72.6 tt0 -49.23 -46.82 46.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.31 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.32 -61.49 2.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.605 ' CE1' ' HB1' ' B' ' 640' ' ' ALA . 9.0 t80 -59.88 -29.55 68.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.4 mt-30 -59.92 -54.83 41.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.13 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.441 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -57.23 -22.61 44.37 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 -179.963 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.584 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 41.9 t -81.46 -43.06 20.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 0.779 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.594 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -56.05 -50.59 70.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' B' ' 660' ' ' ALA . 1.5 pt20 -63.81 -39.07 93.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.4 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 20.1 mtmt -65.75 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.648 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 30.8 t-105 -70.44 -54.6 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.506 ' O ' ' CG2' ' B' ' 663' ' ' THR . 29.1 t0 -64.39 -34.78 78.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.471 ' O ' HG21 ' B' ' 663' ' ' THR . . . -51.42 -85.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 81.6 p -50.3 -27.09 5.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.435 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.516 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -57.66 -83.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.506 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.29 -26.13 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.392 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.512 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.5 tp10 -65.13 -49.92 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.537 HD23 ' CD1' ' A' ' 57' ' ' PHE . 1.4 tm? -79.17 -24.95 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -72.69 -57.39 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.4 p30 -56.28 -41.77 76.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.495 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.03 -44.15 97.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.499 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -61.49 -35.39 77.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.312 179.931 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.3 mt-30 -65.33 -50.53 65.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 19.2 t30 -73.56 -25.76 60.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.499 ' CD2' HD13 ' B' ' 676' ' ' ILE . 1.6 tm? -72.66 -40.97 65.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.456 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -80.67 -27.67 37.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.484 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.4 mmt180 -67.05 -26.65 66.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.514 HG22 ' CB ' ' A' ' 49' ' ' ALA . 2.7 m -102.58 -10.93 18.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.385 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.499 HD13 ' CD2' ' B' ' 672' ' ' LEU . 7.9 mt -99.25 -52.16 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 25.1 t -46.2 -29.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -179.955 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.592 ' OE1' ' CD2' ' B' ' 694' ' ' PHE . 16.5 pt-20 -61.68 -21.86 64.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.444 ' HA ' ' CB ' ' B' ' 683' ' ' MET . . . -43.18 -56.15 3.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -95.36 -7.16 59.5 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.436 ' CB ' ' HA ' ' B' ' 678' ' ' GLU . 0.3 OUTLIER -90.41 -68.87 0.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 0.744 . . . . 0.0 110.318 179.981 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' B' ' 678' ' ' GLU . . . -95.73 -64.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.444 ' CB ' ' HA ' ' B' ' 679' ' ' ALA . 1.7 ttp -39.75 -28.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 111.004 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.432 ' N ' ' C ' ' B' ' 682' ' ' ALA . . . -92.78 -43.57 8.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.436 ' N ' ' O ' ' B' ' 682' ' ' ALA . 26.7 m -68.28 -91.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.02 179.953 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -168.65 147.75 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -70.81 135.16 47.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.319 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 99.48 9.47 50.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 62.7 t30 -95.35 -64.15 1.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 0.738 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.442 HG23 ' CB ' ' B' ' 682' ' ' ALA . 15.8 m -100.39 104.42 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 13.7 p -111.4 -13.87 13.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.41 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -77.68 -27.45 58.92 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.979 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.95 -63.15 1.43 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.592 ' CD2' ' OE1' ' B' ' 678' ' ' GLU . 20.6 p90 -119.61 135.02 54.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 111.01 -179.971 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.986 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.56 -61.69 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.486 ' O ' ' CG ' ' A' ' 3' ' ' MET . 0.0 OUTLIER -110.55 70.89 0.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.006 179.971 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.79 -39.53 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.41 ' O ' ' C ' ' A' ' 6' ' ' ASP . 50.1 p -118.65 -7.75 10.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.4 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.41 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.3 OUTLIER -39.89 135.03 1.35 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.966 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.537 ' HB2' ' CE1' ' A' ' 82' ' ' TYR . . . -54.0 -20.78 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.143 . . . . 0.0 109.329 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.427 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.96 -45.73 56.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.453 HG21 ' N ' ' A' ' 10' ' ' LEU . 14.4 t -70.62 -30.8 67.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.396 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.598 ' O ' ' N ' ' A' ' 14' ' ' ALA . 14.9 mt -74.55 -56.83 4.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.32 -26.89 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.427 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.6 -38.11 80.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 33.1 mm-40 -98.03 -48.84 4.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.264 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -51.72 -52.99 44.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.22 -30.11 7.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 179.953 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -85.74 -34.79 21.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.571 ' CZ ' HG23 ' A' ' 71' ' ' ILE . 76.5 t80 -62.96 -53.74 49.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.15 . . . . 0.0 111.025 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.5 mt-10 -37.68 -30.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -72.6 -45.88 56.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.571 ' N ' ' O ' ' A' ' 17' ' ' PHE . 12.1 mt -64.06 -45.0 97.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.456 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 0.4 OUTLIER -61.89 -54.83 36.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.994 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.79 -52.51 48.1 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.452 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 11.1 t0 -57.46 -43.38 83.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 0.768 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.461 ' CD2' HG13 ' B' ' 625' ' ' ILE . 3.7 mt -51.19 -45.76 61.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -70.39 -31.75 69.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.428 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 4.5 m -64.07 -56.84 12.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 110.37 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.574 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -55.29 -49.18 72.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.98 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.481 ' CG1' HD13 ' B' ' 665' ' ' LEU . 1.4 mt -52.63 -47.27 49.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -58.69 -40.85 84.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.272 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.44 ' O ' ' HB ' ' A' ' 34' ' ' THR . 36.9 mm-40 -56.44 -49.67 73.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.291 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.512 HG13 ' CE2' ' A' ' 57' ' ' PHE . 23.5 t -63.99 -56.97 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.406 ' HG2' ' OE1' ' A' ' 58' ' ' GLN . 8.1 mt-10 -47.76 -38.1 14.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.946 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -77.41 -55.87 5.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.505 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.88 -42.93 69.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.363 -179.952 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.469 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.07 -27.85 15.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.05 -35.3 59.21 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.471 1.107 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.486 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.4 OUTLIER -83.15 -10.02 58.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 0.795 . . . . 0.0 109.987 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.565 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.3 OUTLIER -93.17 -61.74 1.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.469 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.21 -31.59 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.312 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.19 -3.31 88.95 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.502 1.127 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.568 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -132.92 98.31 4.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.57 0.806 . . . . 0.0 110.34 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.568 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 69.7 m95 -162.2 159.58 26.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 108.0 -179.954 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -132.18 60.88 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.283 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . 71.84 151.9 1.23 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.426 1.079 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.406 ' HB2' ' O ' ' A' ' 44' ' ' GLY . . . 64.68 -78.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 44' ' ' GLY . . . -50.86 -32.99 22.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -66.59 -68.98 1.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.485 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 41.1 p -53.59 -29.36 37.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 110.431 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.582 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -67.96 -49.38 62.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.535 ' N ' HG23 ' B' ' 675' ' ' THR . . . -78.03 -59.19 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.945 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.491 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -41.41 -40.24 1.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.491 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -74.28 -45.96 44.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.445 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -60.58 -28.36 68.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.488 ' CG2' ' O ' ' A' ' 50' ' ' ALA . 5.8 t -73.99 -43.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 34.9 t -58.52 -54.8 28.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -55.2 -51.89 65.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.512 ' CE2' HG13 ' A' ' 31' ' ' VAL . 1.7 t80 -60.44 -43.03 97.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.981 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.449 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -57.35 -57.03 14.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.274 -179.939 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.413 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -56.18 -27.45 54.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.454 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -80.2 -28.6 38.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.466 ' CB ' ' HE3' ' A' ' 65' ' ' LYS . . . -55.71 -49.59 72.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.547 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.9 OUTLIER -58.53 -48.31 81.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.413 ' HB3' ' CG2' ' B' ' 661' ' ' THR . 12.2 mtpp -49.85 -41.94 46.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.414 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.6 OUTLIER -72.01 -48.69 42.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.519 ' NZ ' ' HA ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -54.9 -30.96 59.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -71.68 -54.9 8.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.445 ' HA ' ' OE1' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -63.53 -20.56 65.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -180.0 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.456 ' HG ' ' CB ' ' A' ' 21' ' ' SER . 2.6 tp -71.35 -59.94 2.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.526 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.0 t0 -61.74 -50.67 71.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.551 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 0.9 OUTLIER -48.43 -49.5 34.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.571 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 92.4 mt -70.36 -53.13 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.3 p -55.68 -24.56 34.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.031 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.7 m -92.79 -30.13 15.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.461 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.3 m-80 -49.34 -55.28 13.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.447 HG21 ' CG2' ' A' ' 80' ' ' VAL . 1.7 mp -63.06 -44.78 99.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -50.94 -32.59 21.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.963 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -83.22 -17.38 42.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -62.66 -26.37 68.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.51 19.49 7.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.469 ' HA ' ' CB ' ' A' ' 7' ' ' ALA . 2.6 t -78.0 90.82 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -136.5 8.9 3.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.105 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.537 ' CE1' ' HB2' ' A' ' 7' ' ' ALA . 1.0 OUTLIER -164.56 148.54 9.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 110.983 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.412 ' CB ' ' HA ' ' A' ' 8' ' ' ALA . 45.3 p -132.89 -61.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.023 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.52 -82.77 0.2 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.77 -73.41 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.267 -179.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -137.11 44.27 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 86' ' ' ASP . 11.5 tm-20 -35.89 -61.23 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.4 tm-20 -48.19 -44.63 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.292 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 86' ' ' ASP . 1.8 tm0? -87.71 25.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 -179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.42 ' C ' ' O ' ' A' ' 89' ' ' GLN . 0.0 OUTLIER -37.55 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.55 -82.31 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -129.9 32.7 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.416 HD21 ' NE2' ' A' ' 90' ' ' GLN . 3.2 mp -98.65 54.07 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.9 t -126.19 -67.61 0.86 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 25.9 t -97.95 -26.34 14.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -179.967 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -63.67 -55.22 25.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.952 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 11.2 tmm? -52.62 127.5 23.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 153.26 -115.48 0.68 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.551 1.157 . . . . 0.0 110.999 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 20.6 t80 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.496 0.762 . . . . 0.0 110.98 -179.984 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.7 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.526 0.203 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 53.1 m -41.14 -35.76 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 110.364 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 13.7 mt-10 -150.42 115.81 5.44 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.318 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' B' ' 605' ' ' GLN . 0.0 OUTLIER -73.28 -7.72 52.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.995 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' B' ' 604' ' ' GLN . 32.1 mm-40 -38.44 -47.72 1.29 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.269 -179.971 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.795 ' CZ2' ' CZ ' ' B' ' 608' ' ' PHE . 28.0 p-90 -145.83 86.05 1.71 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 108.02 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . 0.402 ' CG ' ' HA2' ' B' ' 610' ' ' GLY . 1.6 p30 -55.06 123.06 12.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.795 ' CZ ' ' CZ2' ' B' ' 606' ' ' TRP . 12.0 m-85 -61.61 -48.33 81.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -72.76 -5.14 35.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.402 ' HA2' ' CG ' ' B' ' 607' ' ' ASN . . . -86.83 -56.04 2.29 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.5 1.125 . . . . 0.0 110.999 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.525 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -80.15 -21.31 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 0.0 109.249 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.4 tt0 -64.42 -51.5 62.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.345 179.975 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.34 -16.89 41.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.44 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -47.12 -51.09 18.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.434 ' HB1' ' O ' ' B' ' 676' ' ' ILE . . . -58.29 -48.12 81.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.92 -29.71 21.26 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.508 1.13 . . . . 0.0 109.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.411 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -75.84 -34.15 60.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.505 HD12 ' CG2' ' A' ' 34' ' ' THR . 37.0 mm -66.31 -47.57 83.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -53.0 -67.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.16 . . . . 0.0 110.291 -179.999 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . 0.419 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -50.15 -32.07 20.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.411 ' OD1' ' O ' ' B' ' 617' ' ' ALA . 5.7 m120 -77.12 -30.49 55.25 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.485 HG21 ' CD2' ' B' ' 669' ' ' LEU . 41.0 t -66.35 -55.61 17.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 40.7 p -63.76 -33.79 76.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.989 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 25.6 m -54.21 -42.38 69.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 109.953 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.461 HG13 ' CD2' ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.89 -40.14 59.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.9 t-160 -56.41 -48.41 77.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.624 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -74.99 -42.92 56.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.478 ' HB2' ' O ' ' B' ' 624' ' ' SER . 5.2 mt -50.7 -54.1 25.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.507 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -58.63 -32.58 69.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.985 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -64.74 -37.79 88.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.428 ' C ' HD12 ' A' ' 20' ' ' ILE . 11.9 mm-40 -75.55 -38.35 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.278 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -73.33 -40.51 48.62 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.956 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.671 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.3 OUTLIER -50.1 -34.62 22.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.296 179.966 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.5 ' HG3' ' CD ' ' B' ' 638' ' ' LYS . 2.0 tt0 -69.91 -34.62 73.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.499 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.3 OUTLIER -76.02 -19.88 58.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.039 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.59 -52.43 63.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -72.14 -27.78 62.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 0.0 110.371 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.5 ' CD ' ' HG3' ' B' ' 634' ' ' GLN . 22.4 mtpp -80.85 -24.32 38.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.527 ' O ' ' N ' ' B' ' 642' ' ' ALA . 10.7 mt -98.17 -11.81 22.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.529 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -46.55 -37.43 7.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.406 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -58.5 -30.69 67.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -63.1 -19.53 64.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.57 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 14.6 m-90 -91.7 -38.52 12.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 107.961 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.79 66.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.406 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 82.65 139.1 3.21 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -70.61 156.84 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.981 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 64.68 8.69 34.63 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.001 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 648' ' ' SER . . . . . 0.468 ' O ' ' N ' ' B' ' 652' ' ' GLN . 52.5 p -75.58 147.98 39.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 0.782 . . . . 0.0 110.0 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -49.78 -45.78 50.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -57.89 -61.71 2.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.554 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 10.3 t80 -58.98 -30.67 68.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.468 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.7 mt-30 -58.67 -53.68 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.447 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -56.84 -24.73 50.41 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.504 1.128 . . . . 0.0 110.963 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.57 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 48.6 t -80.41 -47.36 21.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.554 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.9 OUTLIER -50.06 -49.95 49.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.447 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 1.2 pt20 -66.39 -35.5 80.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.5 mtmt -66.75 -28.46 68.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.671 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 60.1 t-105 -75.24 -55.58 5.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.556 1.16 . . . . 0.0 108.016 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.479 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.4 OUTLIER -62.47 -30.84 71.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.424 ' O ' HG21 ' B' ' 663' ' ' THR . . . -53.48 -89.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.413 ' CG2' ' HB3' ' A' ' 63' ' ' LYS . 46.6 p -50.34 -24.88 3.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.393 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.544 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.4 -84.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.479 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -26.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.423 179.982 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.463 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 9.8 tp10 -65.76 -49.87 66.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.253 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.562 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.7 tm? -79.09 -26.51 42.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -71.86 -56.71 5.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.477 ' CG ' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -58.67 -42.71 89.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.477 ' N ' ' CG ' ' B' ' 667' ' ' ASN . . . -58.74 -43.75 90.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.562 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -61.29 -40.16 93.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 109.346 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -62.74 -52.32 63.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -70.84 -25.81 63.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.504 ' CD2' HD13 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -75.94 -43.41 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.461 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -80.7 -16.66 53.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.4 OUTLIER -70.62 -26.83 63.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.582 HG23 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -105.6 -11.51 16.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.391 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.536 ' O ' ' N ' ' B' ' 679' ' ' ALA . 10.1 mt -94.86 -53.11 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 96.6 p -43.81 -30.81 0.71 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.99 -34.82 78.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.972 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -43.17 -28.76 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -42.2 -83.93 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.979 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' B' ' 685' ' ' SER . 2.7 pt20 -119.89 -36.87 3.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.77 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.476 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -44.75 -71.94 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.33 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.406 ' CB ' ' HA ' ' B' ' 679' ' ' ALA . 0.0 OUTLIER -38.7 -32.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.969 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.429 ' O ' ' C ' ' B' ' 685' ' ' SER . . . -80.55 -46.43 15.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.476 ' N ' ' O ' ' B' ' 682' ' ' ALA . 54.1 m -37.34 -86.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.06 179.961 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -166.37 155.03 10.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.455 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -68.41 142.94 55.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.72 -5.79 73.48 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.517 1.135 . . . . 0.0 111.017 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . 0.584 ' O ' ' CZ ' ' B' ' 694' ' ' PHE . 4.8 t-20 -102.89 5.93 38.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.451 0.736 . . . . 0.0 109.269 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 1.7 t -78.51 -173.55 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 0.0 109.346 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.2 m -39.71 -43.42 1.39 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 110.375 -179.993 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -40.09 -31.73 0.34 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.539 1.149 . . . . 0.0 111.033 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -95.5 -63.6 1.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 0.773 . . . . 0.0 111.006 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.584 ' CZ ' ' O ' ' B' ' 689' ' ' ASN . 22.4 m-85 -41.04 109.34 0.11 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 111.032 -179.997 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.983 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -132.11 -44.63 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.526 1.141 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 27.8 mmt -70.95 67.8 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 -179.982 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.428 ' CG ' HG21 ' A' ' 5' ' ' THR . 0.1 OUTLIER -98.91 -26.64 14.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.962 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.428 HG21 ' CG ' ' A' ' 4' ' ' LYS . 66.2 p -110.33 -10.31 14.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.396 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -40.67 150.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.549 ' HB1' ' CE1' ' A' ' 82' ' ' TYR . . . -68.56 -27.31 65.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.421 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.21 -44.29 63.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.414 HG21 ' N ' ' A' ' 10' ' ' LEU . 14.5 t -69.36 -31.72 70.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.415 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.524 ' O ' ' N ' ' A' ' 14' ' ' ALA . 15.6 mt -73.11 -56.48 5.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.473 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -54.19 -27.63 35.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.421 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.21 -34.88 77.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.335 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 63.4 mm-40 -99.43 -45.71 5.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.3 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.77 -46.99 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.64 -28.58 7.0 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.134 . . . . 0.0 110.978 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -85.64 -31.29 22.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.771 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.55 ' O ' ' N ' ' A' ' 20' ' ' ILE . 85.5 t80 -72.94 -55.14 7.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 111.029 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -38.07 -37.51 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.265 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.3 ttt180 -65.96 -44.14 85.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.55 ' N ' ' O ' ' A' ' 17' ' ' PHE . 17.5 mt -63.22 -48.0 89.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -58.95 -51.67 69.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.05 -52.23 50.5 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.84 -32.49 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.754 . . . . 0.0 109.33 179.938 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.479 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 3.2 mt -61.12 -41.25 96.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.5 ' CE ' ' HG3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -74.41 -38.06 63.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -58.9 -44.61 91.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.498 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 57.2 mm-40 -68.95 -44.87 72.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 43.1 mt -56.16 -57.11 9.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -55.89 -39.59 71.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -54.47 -47.64 72.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.486 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 30.1 t -66.41 -55.17 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.454 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 13.3 mt-10 -45.46 -44.31 12.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.34 -54.58 9.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.04 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.474 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.63 -42.71 68.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.366 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.445 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -53.72 -29.79 40.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.27 -48.67 32.77 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.412 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 1.4 m -67.23 -23.28 65.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 0.0 109.987 -179.97 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.518 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.5 OUTLIER -78.66 -64.5 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.972 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.465 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -51.28 -21.97 2.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.406 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -89.75 -11.68 63.43 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.429 1.08 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.525 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -128.72 100.18 5.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 0.782 . . . . 0.0 110.342 179.939 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 51.7 m95 -158.7 177.96 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 108.031 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.443 ' O ' ' CD ' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -128.3 24.84 5.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' GLY . . . 107.07 -92.56 0.78 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -43.15 -67.74 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 0.0 109.326 -179.974 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.61 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -52.11 -27.76 15.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.977 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.597 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.28 -65.53 2.32 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.493 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 6.9 p -52.06 -28.37 17.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 110.435 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.519 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -71.32 -52.45 18.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.507 ' N ' HG23 ' B' ' 675' ' ' THR . . . -74.52 -60.82 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.486 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -40.38 -42.6 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.256 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -71.9 -42.88 66.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.48 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -57.47 -59.56 4.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.482 ' CG1' ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.48 -37.44 38.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.976 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 2.1 t -57.64 -54.39 32.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.404 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -63.01 -49.77 73.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 110.321 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.516 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -56.57 -38.43 71.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.983 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.431 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 3.0 mm-40 -60.67 -55.77 29.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.428 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 23.3 mm-40 -54.33 -31.06 53.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 110.262 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.444 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -77.79 -30.34 51.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.488 ' O ' ' NZ ' ' A' ' 65' ' ' LYS . . . -55.94 -38.07 69.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.625 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -66.14 -44.02 85.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.289 179.976 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.6 mmmt -60.81 -33.63 73.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.31 -40.99 50.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.283 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.5 ' HG3' ' CE ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -59.23 -47.45 85.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -55.76 22.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.462 ' C ' ' CD ' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -56.82 -27.3 59.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.325 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 6.7 mt -73.78 -54.86 7.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.957 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.539 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -64.24 -48.7 74.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.947 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -49.48 -46.49 48.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.512 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 14.8 mt -73.65 -54.7 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.4 p -57.06 -19.02 16.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 69' ' ' ASP . 20.1 m -92.4 -33.66 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.375 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -48.43 -54.54 13.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.419 HG21 ' CG2' ' A' ' 80' ' ' VAL . 1.8 mp -59.1 -46.7 91.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.28 -42.25 63.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.65 -16.45 57.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -62.51 -24.67 67.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.66 18.48 6.07 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.493 ' HA ' ' CB ' ' A' ' 7' ' ' ALA . 3.8 t -88.44 88.97 3.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.492 0.76 . . . . 0.0 109.245 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 15.9 pt20 -134.28 3.89 3.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.549 ' CE1' ' HB1' ' A' ' 7' ' ' ALA . 7.7 p90 -149.02 118.87 7.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.473 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 17.8 p -139.3 11.69 2.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.025 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 5.4 mtt85 -55.74 -17.2 5.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 -179.987 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -88.19 53.83 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.405 ' CG ' ' NE2' ' A' ' 12' ' ' GLN . 3.6 t0 -119.77 41.65 3.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.98 -33.62 8.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -62.19 -41.74 98.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -90.56 24.28 2.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.317 179.94 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -54.95 -22.81 16.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.264 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.5 pp0? -98.99 6.7 46.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.301 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -94.3 35.14 1.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.468 ' N ' HD21 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -72.25 59.03 0.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.12 20.42 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 110.02 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 6.9 t -88.64 -44.49 10.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.989 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.51 -54.08 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.079 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 9.1 tpt -45.22 117.09 1.27 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -150.39 -163.03 10.95 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.503 1.127 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.508 0.77 . . . . 0.0 110.955 -179.95 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 601' ' ' MET . . . . . 0.4 ' N ' ' HB2' ' B' ' 607' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.523 0.201 . . . . 0.0 110.945 . . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 78.5 m -40.73 -48.39 2.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.4 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -130.07 112.08 13.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.61 -39.08 79.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.103 . . . . 0.0 110.262 -179.945 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.2 mt-30 -38.27 -49.7 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.522 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 31.6 p-90 -171.76 94.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 107.989 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . 0.4 ' HB2' ' N ' ' B' ' 601' ' ' MET . 12.5 t30 -60.04 87.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.495 ' CG ' ' N ' ' B' ' 609' ' ' ALA . 9.2 p90 -54.27 -39.05 66.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . 0.495 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -61.89 -18.1 59.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -92.81 -62.9 1.11 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.454 1.096 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.518 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.1 -21.45 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 0.734 . . . . 0.0 109.281 -179.998 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.84 -49.1 77.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.76 -19.25 31.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.466 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.59 -51.9 11.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.471 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.88 -51.06 70.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -29.6 53.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.416 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.75 -36.1 65.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.494 ' O ' ' N ' ' B' ' 622' ' ' VAL . 29.8 mm -64.34 -50.39 76.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -49.56 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.98 -32.04 26.33 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 111.023 179.939 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.486 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 5.8 m120 -75.7 -31.87 59.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 0.802 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.501 HG21 ' CD2' ' B' ' 669' ' ' LEU . 46.6 t -65.79 -56.29 15.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 50.4 p -63.62 -34.72 78.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.438 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.498 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 14.7 m -53.22 -41.86 65.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.0 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.477 ' HA ' ' HB2' ' B' ' 628' ' ' LEU . 0.6 OUTLIER -74.92 -38.85 44.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -56.71 -52.27 65.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.588 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 627' ' ' SER . . . . . 0.401 ' O ' ' HB3' ' B' ' 630' ' ' ASP . 0.9 OUTLIER -72.95 -40.41 65.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.962 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.484 ' HB2' ' O ' ' B' ' 624' ' ' SER . 8.6 mt -51.86 -50.89 60.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.514 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -62.42 -36.2 81.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . 0.401 ' HB3' ' O ' ' B' ' 627' ' ' SER . 12.1 t0 -63.26 -33.34 75.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.433 ' C ' HD12 ' A' ' 20' ' ' ILE . 4.3 mm-40 -76.76 -41.53 44.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 110.256 -179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -73.18 -38.43 54.42 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.666 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.2 OUTLIER -51.41 -33.8 31.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 0.76 . . . . 0.0 109.337 -179.967 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.404 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 9.4 mm-40 -71.57 -27.62 63.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.462 ' HB3' ' CD2' ' B' ' 639' ' ' LEU . 0.2 OUTLIER -80.94 -33.6 33.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.968 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -43.75 -40.05 4.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -74.36 -36.25 63.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.387 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' B' ' 635' ' ' SER . 12.9 mtmt -71.58 -29.95 65.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.517 ' O ' ' N ' ' B' ' 642' ' ' ALA . 2.3 mm? -90.94 -19.05 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.545 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -47.0 -37.43 9.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.51 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.05 -28.81 66.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.517 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -64.14 -29.45 70.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.557 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 18.8 m-90 -80.74 -38.57 28.48 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.34 47.88 0.07 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.478 1.112 . . . . 0.0 111.011 -179.954 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.51 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 112.91 161.32 14.9 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -106.39 69.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 0.747 . . . . 0.0 110.021 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . 168.97 -28.85 0.15 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -53.36 150.34 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.064 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 -50.17 -39.74 44.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.271 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -49.08 -74.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.451 1.095 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.545 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 5.3 t80 -50.97 -35.73 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 2.4 mt-30 -57.29 -53.83 53.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.4 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -56.0 -24.39 42.52 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.557 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 42.6 t -80.16 -45.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.491 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.57 -44.84 47.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.526 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -67.48 -34.64 77.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.4 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 84.3 mttt -68.07 -35.8 78.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.666 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 50.4 t-105 -70.1 -54.97 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 108.047 179.954 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.476 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 26.8 t70 -64.73 -30.94 71.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.526 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.76 -87.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.35 179.968 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 43.9 p -50.87 -24.24 3.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.403 179.973 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.549 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -56.49 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.486 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.0 OUTLIER -44.02 -28.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 110.384 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.444 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 13.7 tp10 -62.71 -50.4 71.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.492 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.4 tm? -78.23 -30.64 48.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.233 -179.951 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -66.15 -49.23 68.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.486 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.4 m-20 -61.93 -52.96 61.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.516 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.5 -44.12 55.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.067 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.501 ' CD2' HG21 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -60.19 -39.5 86.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -63.74 -51.79 63.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -71.22 -25.74 62.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.5 ' N ' ' O ' ' B' ' 668' ' ' ALA . 0.9 OUTLIER -75.94 -41.53 51.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.479 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -83.35 -16.71 45.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 12.6 mmm-85 -70.63 -28.67 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.519 HG23 ' CB ' ' A' ' 49' ' ' ALA . 91.4 m -103.65 -10.82 18.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.516 ' O ' ' N ' ' B' ' 679' ' ' ALA . 11.5 mt -95.82 -53.75 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 15.5 t -45.09 -30.96 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.988 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.24 -27.59 69.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.988 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.516 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.11 -28.53 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.44 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.62 -83.87 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' B' ' 684' ' ' ALA . 3.9 tt0 -120.79 -39.77 2.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.425 0.72 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.457 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -39.92 -68.79 0.15 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 1.7 ttp -39.0 -29.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.958 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -88.74 -45.15 10.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.457 ' N ' ' O ' ' B' ' 682' ' ' ALA . 35.3 m -53.4 -99.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 0.0 110.029 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -177.07 -175.76 0.61 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.429 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -76.83 130.34 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 110.66 -2.14 29.08 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.459 1.099 . . . . 0.0 111.016 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -59.9 -58.61 7.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.757 . . . . 0.0 109.288 -179.96 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 2.0 m -100.44 174.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 70.0 p -116.69 -5.16 11.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 110.417 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -59.05 -69.75 1.19 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.978 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.4 ' CE ' ' O ' ' B' ' 674' ' ' ARG . 1.0 OUTLIER -104.27 -28.63 11.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 0.732 . . . . 0.0 110.999 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 19.6 m-85 -85.29 156.0 21.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.943 . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -94.18 -55.86 3.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.409 ' O ' HG22 ' A' ' 9' ' ' THR . 1.0 OUTLIER -139.41 61.84 1.54 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.97 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 -55.5 2.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.467 ' CG2' ' HB1' ' B' ' 641' ' ' ALA . 45.8 p -96.73 -9.63 28.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.564 1.165 . . . . 0.0 110.381 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -42.49 122.64 2.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 0.0 109.285 -179.981 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -49.28 -25.29 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.97 -46.08 37.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.409 HG22 ' O ' ' A' ' 3' ' ' MET . 0.7 OUTLIER -67.87 -34.21 76.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.406 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.641 ' O ' ' N ' ' A' ' 14' ' ' ALA . 45.4 mt -65.1 -56.02 15.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.76 -26.42 61.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.43 -40.5 73.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 110.298 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.483 ' CG ' HD12 ' B' ' 639' ' ' LEU . 1.1 pt-20 -93.62 -28.24 16.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.641 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -71.2 -33.04 69.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.04 -33.02 86.13 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.009 179.96 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -77.98 -29.09 49.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 0.753 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.565 ' O ' ' N ' ' A' ' 20' ' ' ILE . 88.8 t80 -75.92 -56.87 4.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -37.08 -37.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.13 -44.94 78.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.565 ' N ' ' O ' ' A' ' 17' ' ' PHE . 17.2 mt -63.07 -45.03 99.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -53.59 -54.59 35.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.016 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.7 -46.69 93.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.431 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 1.2 m-20 -59.64 -35.34 74.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.449 ' HG ' ' HB3' ' B' ' 628' ' ' LEU . 3.6 mt -65.93 -45.71 80.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.4 OUTLIER -69.91 -37.88 76.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.969 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.442 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.6 m -59.59 -57.0 14.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 33.9 mm-40 -57.14 -47.62 80.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.267 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.414 HG22 ' HB2' ' A' ' 61' ' ' ALA . 6.0 mt -52.83 -39.6 32.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.83 -40.94 92.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.442 ' HG2' ' O ' ' A' ' 26' ' ' THR . 65.1 mm-40 -54.64 -50.03 69.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.46 HG12 ' CD1' ' B' ' 618' ' ' ILE . 25.5 t -61.47 -57.63 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.4 ' HG2' ' NE2' ' A' ' 58' ' ' GLN . 4.8 mt-10 -47.71 -37.24 12.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.8 -55.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.988 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.479 ' CG2' HD12 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.13 -45.29 68.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.428 179.978 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.482 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -51.33 -23.54 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.338 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.07 -44.7 73.39 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 111.038 179.972 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.9 m -71.55 -22.98 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.984 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.552 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -77.59 -67.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.347 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.515 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -53.38 -18.8 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.34 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.624 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -83.47 2.1 87.71 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.475 1.109 . . . . 0.0 111.044 179.927 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.571 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 22.4 tt0 -158.26 117.14 3.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.604 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 56.7 m95 -164.16 141.95 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -133.83 104.38 6.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 112.43 -129.55 9.07 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -94.99 -16.75 22.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 0.78 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.604 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -52.13 -32.17 34.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.549 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -70.59 -67.35 1.92 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 22.0 p -53.31 -28.51 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 0.0 110.452 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.56 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -71.21 -49.67 41.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.517 ' N ' HG23 ' B' ' 675' ' ' THR . . . -71.93 -52.94 14.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.46 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.3 tm0? -43.47 -56.04 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.513 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -60.22 -33.12 71.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.486 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -72.65 -33.21 66.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.501 ' N ' ' O ' ' A' ' 50' ' ' ALA . 12.1 t -76.7 -42.03 33.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.533 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -62.41 -52.06 64.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.533 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.1 OUTLIER -58.3 -47.1 84.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.241 -179.961 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.535 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -64.76 -41.94 95.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.478 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -58.89 -57.47 12.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.319 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -52.63 -34.34 50.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.977 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.438 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.03 -29.31 49.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.453 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.39 -29.61 61.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.625 ' N ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -79.29 -41.63 27.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.78 -39.95 68.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.418 ' NE2' HD12 ' B' ' 629' ' ' LEU . 2.2 mm100 -74.24 -50.42 19.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.452 ' CG ' ' HD3' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -51.35 -32.29 25.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -74.71 -53.61 8.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.435 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 1.4 mp0 -60.9 -23.61 65.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.463 HD22 ' CZ3' ' B' ' 658' ' ' TRP . 66.7 mt -71.8 -61.12 1.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.17 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.8 OUTLIER -59.41 -50.96 71.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.955 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.526 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -50.57 -47.48 57.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.562 HG23 ' CZ ' ' A' ' 17' ' ' PHE . 89.7 mt -71.44 -52.68 24.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.44 1.088 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.424 ' OG ' ' O ' ' A' ' 68' ' ' LEU . 6.7 m -56.3 -24.36 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.494 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -90.52 -31.42 16.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -55.29 -21.36 14.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.548 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 6.2 mm -74.5 -53.61 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -26.84 6.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -77.25 -25.69 51.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -65.79 -22.58 66.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.76 18.52 8.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.966 179.957 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . . . . . . . . . 2.2 t -83.61 90.3 2.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.491 0.759 . . . . 0.0 109.293 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.406 ' OE1' ' O ' ' A' ' 81' ' ' GLN . 0.0 OUTLIER -135.51 7.35 3.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.309 179.99 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.481 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 1.3 p90 -162.84 124.75 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -143.19 -62.42 0.41 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.982 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.07 -81.66 0.25 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.321 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.58 -74.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 87' ' ' GLU . 1.3 m-20 -134.57 43.71 2.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.417 ' C ' ' O ' ' A' ' 86' ' ' ASP . 0.1 OUTLIER -36.59 -40.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 -179.975 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.7 tt0 -45.68 -52.88 10.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.127 . . . . 0.0 110.297 -179.952 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.463 ' O ' ' CB ' ' A' ' 94' ' ' SER . 67.6 mt-30 -71.6 -21.68 61.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 91' ' ' GLN . 28.2 tt0 -79.89 -0.06 33.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.274 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 90' ' ' GLN . 1.5 tt0 -37.27 -80.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.03 -83.21 0.61 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -121.82 58.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.463 ' CB ' ' O ' ' A' ' 89' ' ' GLN . 0.5 OUTLIER -114.94 -34.84 4.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.99 -179.997 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 3.9 t -95.89 -56.2 2.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.999 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -57.69 -44.54 85.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.74 91.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 136.01 136.62 3.58 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.501 1.125 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . 0.521 ' CG ' ' O ' ' A' ' 99' ' ' PHE . 19.8 p90 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 0.0 110.974 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.5 0.19 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.5 m -40.15 -42.52 1.47 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.359 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -133.18 114.53 13.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 -179.972 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . 0.429 ' HG3' ' N ' ' B' ' 605' ' ' GLN . 24.1 pt20 -56.3 -42.78 78.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.334 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . 0.429 ' N ' ' HG3' ' B' ' 604' ' ' GLN . 9.5 pt20 -42.43 -30.4 0.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.624 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 5.5 m95 -166.99 91.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 108.017 179.968 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 16.3 m120 -49.37 93.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.469 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.2 OUTLIER -50.64 -48.67 58.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 111.007 -179.982 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -60.73 -15.17 26.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -80.41 -62.05 2.12 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.552 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.7 OUTLIER -71.8 -22.92 21.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.792 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.469 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 35.9 tt0 -62.29 -38.82 90.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.96 -18.42 30.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 109.349 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.429 ' CA ' HG22 ' A' ' 34' ' ' THR . . . -53.29 -54.83 30.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.491 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.7 -52.06 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.74 -30.66 45.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -72.29 -39.36 68.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.479 HD12 ' CG2' ' A' ' 34' ' ' THR . 40.6 mm -60.43 -46.68 94.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -53.6 -58.45 7.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.33 -36.97 85.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.042 179.947 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.459 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 8.1 m120 -72.08 -32.61 67.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.491 HG22 ' CB ' ' B' ' 673' ' ' ALA . 41.5 t -61.74 -55.08 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 43.7 p -64.52 -34.31 77.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.49 ' O ' ' CG ' ' B' ' 628' ' ' LEU . 75.8 m -53.51 -42.53 67.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.987 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.442 ' HA ' ' HB2' ' B' ' 628' ' ' LEU . 0.8 OUTLIER -74.64 -39.8 47.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -58.06 -48.6 79.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.64 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -75.45 -39.77 58.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.037 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.49 ' CG ' ' O ' ' B' ' 624' ' ' SER . 10.5 mt -52.94 -52.85 56.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.513 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -59.48 -35.14 73.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.44 -34.93 78.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.447 ' C ' HD12 ' A' ' 20' ' ' ILE . 1.5 mm-40 -76.98 -40.28 47.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 179.998 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -70.81 -39.06 65.77 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.964 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.642 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -52.34 -36.06 52.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 0.765 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.545 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 7.3 mt-30 -67.35 -25.57 66.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 110.309 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.484 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -83.73 -36.62 23.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 0.0 110.002 -179.983 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -43.79 -53.64 5.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 637' ' ' THR . . . . . 0.477 HG21 ' O ' ' B' ' 634' ' ' GLN . 0.1 OUTLIER -61.93 -27.01 68.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.35 -179.974 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.545 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.9 mttp -77.98 -45.12 24.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.596 ' O ' ' N ' ' B' ' 642' ' ' ALA . 2.9 mm? -74.19 -16.4 60.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.319 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.568 ' HB2' ' CG ' ' B' ' 651' ' ' TYR . . . -45.35 -38.51 5.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.467 ' HB1' ' CG2' ' A' ' 5' ' ' THR . . . -64.96 -28.7 69.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.596 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -59.8 -39.22 84.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.615 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 25.4 m-90 -74.3 -8.05 54.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 108.034 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 113.15 18.71 7.1 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.451 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 125.35 169.6 12.93 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.532 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 86.5 p -97.25 -17.95 19.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.044 179.944 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -91.96 18.23 54.2 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.497 1.123 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.84 140.88 41.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.017 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -56.52 -24.07 44.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -58.43 -72.14 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.568 ' CG ' ' HB2' ' B' ' 640' ' ' ALA . 5.6 t80 -50.89 -30.61 15.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.045 179.941 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.433 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 1.9 mt-30 -57.75 -55.73 31.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.255 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . 0.482 ' HA3' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.12 34.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.615 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 22.2 t -79.3 -42.63 23.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 0.755 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.19 -54.99 24.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.482 ' NE2' ' HA3' ' B' ' 653' ' ' GLY . 2.3 pm0 -63.93 -35.88 82.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.339 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.411 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.2 OUTLIER -65.79 -28.86 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.968 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.642 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 61.9 t-105 -76.18 -55.31 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.492 ' HA ' ' HB3' ' B' ' 662' ' ' ALA . 0.4 OUTLIER -64.09 -28.56 69.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.995 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.446 ' O ' HG21 ' B' ' 663' ' ' THR . . . -53.88 -89.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.427 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 41.2 p -51.1 -23.94 3.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.951 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.547 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -55.19 -83.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.481 ' CG2' ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.35 -28.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.983 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.438 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 27.1 tp10 -62.29 -49.46 75.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.102 . . . . 0.0 110.34 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.5 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.6 tm? -78.8 -32.45 46.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.79 -48.71 73.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.473 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.5 m-20 -63.31 -52.54 61.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.535 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.54 -43.42 56.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.5 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 1.0 OUTLIER -60.26 -45.72 92.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.514 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -57.21 -53.85 53.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . 0.447 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.3 t30 -69.36 -24.79 63.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.497 ' CD2' HD13 ' B' ' 676' ' ' ILE . 1.8 tm? -74.99 -43.39 54.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.491 ' CB ' HG22 ' B' ' 622' ' ' VAL . . . -82.27 -20.54 37.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.514 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.8 mmt180 -70.23 -28.31 65.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.56 HG23 ' CB ' ' A' ' 49' ' ' ALA . 27.3 m -105.6 -10.38 16.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.405 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.508 ' O ' ' N ' ' B' ' 679' ' ' ALA . 5.3 mt -95.66 -52.85 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 47.0 t -45.8 -29.57 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.96 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.446 ' C ' ' N ' ' B' ' 680' ' ' GLY . 0.0 OUTLIER -69.27 -24.14 63.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.357 179.974 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.508 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.95 -29.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.446 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -48.91 -84.09 0.02 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.526 1.141 . . . . 0.0 110.982 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 84.8 mt-30 -121.05 -11.22 8.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 0.724 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.415 ' O ' ' OE2' ' B' ' 678' ' ' GLU . . . -99.59 21.06 12.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.426 ' HG2' ' CE3' ' A' ' 42' ' ' TRP . 3.7 tmm? -58.53 -37.14 75.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 110.966 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -96.89 -47.31 5.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 685' ' ' SER . . . . . . . . . . . . . 39.7 m -140.4 -100.37 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.998 179.977 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 4.3 t -175.01 144.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 168.61 111.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.321 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 88.88 -29.74 5.76 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.495 1.122 . . . . 0.0 111.035 -179.938 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -82.46 -64.92 1.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 0.796 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 9.7 m -142.0 147.14 21.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 5.5 t -140.79 -51.56 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.409 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -61.0 -55.81 27.59 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.466 1.104 . . . . 0.0 111.008 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 11.9 mmt -50.94 -46.41 60.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.986 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 4.2 m-30 -74.43 156.36 37.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 111.014 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.975 . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 47.9 mt-10 -96.83 -58.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 179.987 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 6.1 mtm -70.21 158.55 35.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.65 -64.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.244 -179.933 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.465 ' CG2' ' CB ' ' B' ' 641' ' ' ALA . 47.1 p -118.2 -86.97 0.63 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.416 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.461 ' CB ' ' O ' ' A' ' 5' ' ' THR . 2.1 m-20 159.22 130.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.38 -40.76 81.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.33 -48.0 83.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -65.28 -38.38 90.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.421 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.437 ' HG ' ' O ' ' A' ' 6' ' ' ASP . 43.0 mt -70.41 -44.52 67.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.498 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -66.49 -29.58 69.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -31.8 72.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.503 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.0 mt-10 -99.12 -41.84 7.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.439 ' N ' HD13 ' B' ' 639' ' ' LEU . . . -56.61 -56.37 22.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.9 -31.77 10.73 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -77.93 -30.65 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.579 ' CE2' HG23 ' A' ' 71' ' ' ILE . 93.7 t80 -74.41 -56.07 5.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -38.03 -35.73 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.17 -46.84 69.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.52 ' N ' ' O ' ' A' ' 17' ' ' PHE . 20.9 mt -59.8 -44.08 93.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.431 ' HA ' HD23 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -61.25 -50.88 71.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.997 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.79 -47.39 86.19 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.15 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.458 ' CB ' HD22 ' B' ' 628' ' ' LEU . 68.2 m-20 -66.34 -45.08 81.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.484 ' CD1' ' HB3' ' B' ' 628' ' ' LEU . 14.4 tp -56.08 -43.71 78.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.93 -40.87 78.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.406 HG21 ' OE1' ' A' ' 30' ' ' GLN . 1.2 m -58.95 -45.74 89.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.36 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.437 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 83.8 mm-40 -62.72 -48.09 80.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.476 ' CD1' ' NZ ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -53.55 -54.58 17.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 179.964 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -56.38 -35.21 67.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 -179.946 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.435 ' O ' ' HB ' ' A' ' 34' ' ' THR . 0.0 OUTLIER -62.33 -40.71 97.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.273 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.464 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 7.1 t -71.96 -53.66 19.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.402 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 2.7 mt-10 -49.19 -41.77 37.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -55.04 7.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.032 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.477 ' CG2' HD12 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.53 -43.65 68.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.567 1.167 . . . . 0.0 110.435 -179.999 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.43 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -52.79 -28.68 23.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.85 -39.39 55.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.478 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.5 OUTLIER -76.41 -14.26 60.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 0.774 . . . . 0.0 109.996 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -90.4 -61.15 1.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.43 ' NE2' ' O ' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.38 -27.63 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.11 -7.73 76.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.445 1.091 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.569 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -130.08 100.02 5.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.456 0.739 . . . . 0.0 110.249 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.608 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 67.2 m95 -162.7 156.61 20.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 107.978 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt180 -94.36 -46.62 6.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -171.15 -86.59 0.06 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 110.986 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.44 ' O ' ' CB ' ' A' ' 49' ' ' ALA . . . -50.56 -57.89 7.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.502 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -55.59 -23.7 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.608 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.37 1.61 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.6 p -62.86 -28.11 69.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 110.359 -179.984 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.55 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -67.33 -50.3 60.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.525 ' N ' HG23 ' B' ' 675' ' ' THR . . . -77.55 -56.91 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 47' ' ' GLY . 0.9 OUTLIER -40.37 -49.56 2.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.328 179.953 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.91 -48.3 71.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -56.76 -28.98 62.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.449 HG21 ' CD2' ' B' ' 672' ' ' LEU . 40.9 t -74.08 -51.36 24.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.6 t -52.52 -54.68 14.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -56.18 -51.16 69.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.427 ' CE2' HG11 ' A' ' 31' ' ' VAL . 2.2 t80 -56.83 -47.11 81.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.459 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 0.7 OUTLIER -53.98 -58.36 7.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.324 179.96 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -51.21 -36.01 39.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.447 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -72.92 -33.23 65.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.458 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -56.88 -57.25 13.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 8.9 m-80 -49.09 -51.74 29.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.9 mmmt -51.12 -35.38 35.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.408 ' O ' ' HG ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -77.44 -32.15 54.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.957 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.476 ' NZ ' ' CD1' ' A' ' 28' ' ' ILE . 0.1 OUTLIER -71.98 -38.34 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.973 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -69.99 -41.39 74.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.541 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.4 OUTLIER -76.74 -25.35 53.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.431 HD23 ' HA ' ' A' ' 21' ' ' SER . 12.9 mt -71.24 -40.1 71.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -50.98 12.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.506 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 10.5 pt-20 -47.47 -46.49 26.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.579 HG23 ' CE2' ' A' ' 17' ' ' PHE . 24.9 mt -70.78 -36.86 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.12 -30.1 71.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.017 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.06 -29.57 18.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -50.01 -29.12 8.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.5 ' CG2' HG12 ' A' ' 80' ' ' VAL . 5.8 mm -74.56 -49.44 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.6 -39.21 49.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 110.306 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -77.17 -20.27 55.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.41 ' HB2' ' HA ' ' B' ' 642' ' ' ALA . . . -66.7 -24.27 66.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.947 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.96 16.27 7.43 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.5 HG12 ' CG2' ' A' ' 75' ' ' ILE . 0.2 OUTLIER -117.98 90.16 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 179.97 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 8.5 pt20 -136.89 7.22 2.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' CD2' ' O ' ' A' ' 82' ' ' TYR . 17.3 p90 -138.94 83.29 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.498 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 88.6 p -128.33 -54.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.001 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 32.8 mtt180 -88.44 18.04 4.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 110.333 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -74.77 57.79 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -129.44 -45.45 1.21 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.65 3.58 18.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -53.27 -26.16 17.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.323 179.973 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -91.37 13.05 18.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.04 -29.63 30.93 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 30.8 tt0 -59.7 -15.13 17.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -106.89 34.2 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.2 tt -81.87 -41.7 20.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.249 -179.95 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -58.52 -52.62 64.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.96 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 4.8 t -42.84 -53.89 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -59.32 2.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 3.5 tmm? -53.4 170.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -155.31 77.89 0.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.502 1.126 . . . . 0.0 111.005 -179.949 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 1.5 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.453 0.737 . . . . 0.0 111.0 -179.991 . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 2.2 ptt? . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.494 0.188 . . . . 0.0 111.007 . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.9 m -63.51 -33.87 76.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.999 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -141.57 110.96 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 -179.964 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -67.73 -9.32 42.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.332 179.971 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -67.98 -33.44 74.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.222 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' B' ' 608' ' ' PHE . 10.7 p-90 -162.15 103.38 1.12 Allowed 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 18.1 t30 -77.86 89.96 4.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.559 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -50.3 -43.12 53.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.998 179.959 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . 0.454 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -63.11 -12.74 29.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.81 -62.62 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.46 1.1 . . . . 0.0 110.943 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.501 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.59 -21.21 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.325 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 28.6 tt0 -64.55 -52.36 58.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.3 -16.03 41.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.464 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.91 -51.17 13.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.423 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -59.46 -47.48 85.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.61 -31.64 37.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.031 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.401 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.25 -41.06 64.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.477 HD12 ' CG2' ' A' ' 34' ' ' THR . 29.1 mm -59.26 -48.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . 0.412 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -52.61 -66.63 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . 0.416 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.07 -32.53 28.04 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.464 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 10.5 m120 -75.83 -32.88 59.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.484 ' CG2' ' HB1' ' B' ' 673' ' ' ALA . 45.2 t -62.23 -55.76 21.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 21.7 p -64.68 -31.14 72.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.461 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 36.2 m -56.21 -43.85 78.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 0.0 110.029 -179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.441 ' HA ' ' HB2' ' B' ' 628' ' ' LEU . 0.6 OUTLIER -70.16 -38.34 74.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.5 t-160 -59.24 -49.39 78.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.559 -179.939 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.28 -35.76 63.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.956 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.484 ' HB3' ' CD1' ' A' ' 24' ' ' LEU . 1.7 mt -58.23 -48.18 81.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.515 ' CD2' ' HB1' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -66.17 -35.61 80.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -63.94 -32.42 73.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.431 ' C ' HD12 ' A' ' 20' ' ' ILE . 29.3 mm-40 -77.89 -40.77 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.962 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . 0.402 ' O ' ' N ' ' B' ' 635' ' ' SER . . . -72.31 -39.35 57.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.558 1.161 . . . . 0.0 111.019 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -51.41 -36.26 42.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.317 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.468 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 2.6 mt-30 -69.58 -25.87 64.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.253 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.461 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -84.7 -32.26 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.026 -179.986 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -48.57 -51.81 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -67.83 -23.43 65.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 110.409 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.503 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 2.5 mmmt -81.3 -34.9 31.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.609 ' O ' ' N ' ' B' ' 642' ' ' ALA . 1.5 mm? -87.39 -15.2 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.509 ' HB3' ' CG ' ' B' ' 651' ' ' TYR . . . -44.74 -34.71 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.465 ' CB ' ' CG2' ' A' ' 5' ' ' THR . . . -65.1 -30.38 71.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.609 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.9 -20.86 64.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.596 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 19.7 m-90 -91.61 -12.72 33.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 108.003 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.61 8.27 6.41 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.46 ' HA3' ' HA ' ' B' ' 641' ' ' ALA . . . 122.58 152.38 8.58 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.935 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 646' ' ' SER . . . . . 0.423 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 4.8 t -73.65 163.8 27.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.82 2.36 29.36 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 33.7 p -84.04 147.77 27.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.752 . . . . 0.0 109.982 -179.985 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 4.2 tp10 -49.69 -50.95 41.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.133 . . . . 0.0 110.295 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.06 -71.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.509 ' CG ' ' HB3' ' B' ' 640' ' ' ALA . 10.9 t80 -48.86 -37.96 21.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.421 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.8 mm-40 -55.39 -52.95 61.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -58.25 -23.79 53.87 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 110.972 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.596 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 42.1 t -80.38 -46.77 21.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 0.755 . . . . 0.0 109.268 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.506 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.42 -45.89 56.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -40.42 89.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -62.86 -28.97 70.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.646 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 70.3 t-105 -74.4 -56.82 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.007 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.465 ' CA ' ' HB3' ' B' ' 662' ' ' ALA . 9.6 t70 -61.91 -29.88 70.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.944 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.436 ' O ' HG21 ' B' ' 663' ' ' THR . . . -53.92 -91.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.405 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 50.2 p -50.14 -24.52 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.577 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -53.31 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.35 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.436 HG21 ' O ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -48.1 -23.76 0.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 10.4 tp10 -67.47 -49.56 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 110.299 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.539 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.5 tm? -78.68 -25.09 44.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -73.68 -58.2 3.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.482 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -57.57 -42.69 83.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.482 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -58.74 -46.3 87.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.941 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.539 ' CD1' ' CD1' ' B' ' 665' ' ' LEU . 0.7 OUTLIER -58.6 -37.94 76.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . 0.534 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.5 mm100 -63.41 -52.95 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . 0.424 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 6.4 t30 -70.75 -25.4 62.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.5 ' CD2' HD13 ' B' ' 676' ' ' ILE . 1.2 tm? -76.24 -43.19 43.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.484 ' HB1' ' CG2' ' B' ' 622' ' ' VAL . . . -82.39 -17.02 46.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . 0.534 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -71.63 -26.42 62.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.986 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.55 HG23 ' CB ' ' A' ' 49' ' ' ALA . 19.4 m -105.94 -9.92 16.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.396 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.554 ' O ' ' N ' ' B' ' 679' ' ' ALA . 11.3 mt -97.22 -51.48 10.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 677' ' ' SER . . . . . . . . . . . . . 29.6 t -41.49 -29.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 179.954 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.429 ' OE2' ' O ' ' B' ' 675' ' ' THR . 7.9 pt-20 -69.24 -40.92 77.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.75 -33.04 0.25 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -41.96 -83.63 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.104 . . . . 0.0 110.95 -179.995 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' B' ' 684' ' ' ALA . 13.7 mt-30 -120.36 -37.31 3.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.758 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.478 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -41.83 -71.45 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 7.5 tpt -46.08 -21.53 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -99.89 35.13 2.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 -179.936 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.478 ' N ' ' O ' ' B' ' 682' ' ' ALA . 21.0 m -111.44 -97.08 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.968 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 t -144.41 136.32 26.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 110.365 -179.971 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 14.8 mt-10 -46.25 112.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . 0.46 ' O ' ' CB ' ' B' ' 693' ' ' MET . . . 112.17 14.92 10.3 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.491 1.119 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . 0.612 ' O ' ' CE2' ' B' ' 694' ' ' PHE . 4.9 p30 -106.33 1.02 25.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.432 ' O ' ' C ' ' B' ' 691' ' ' THR . 0.4 OUTLIER -96.11 172.78 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 691' ' ' THR . . . . . 0.432 ' C ' ' O ' ' B' ' 690' ' ' VAL . 6.0 m -36.04 -44.34 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.389 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . 0.409 ' C ' ' O ' ' B' ' 691' ' ' THR . . . -36.89 -53.0 1.51 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 693' ' ' MET . . . . . 0.46 ' CB ' ' O ' ' B' ' 688' ' ' GLY . 0.0 OUTLIER -105.42 -38.63 6.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 0.766 . . . . 0.0 111.009 179.988 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . 0.612 ' CE2' ' O ' ' B' ' 689' ' ' ASN . 0.1 OUTLIER -33.78 112.53 0.13 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.982 -179.976 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.162 . . . . 0.0 109.333 -179.988 . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.73 -66.0 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 14.9 mmt -83.9 165.04 19.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.44 ' HG3' ' CG2' ' A' ' 5' ' ' THR . 0.0 OUTLIER -91.91 -45.53 8.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 6' ' ' ASP . 80.9 p -118.62 -88.65 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.391 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.484 ' CB ' ' O ' ' A' ' 5' ' ' THR . 1.7 m-20 157.64 125.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.932 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.68 -42.25 78.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.06 -47.31 86.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.96 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.52 -38.79 90.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 110.382 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.417 ' O ' ' N ' ' A' ' 14' ' ' ALA . 40.8 mt -70.26 -44.68 67.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.03 -28.95 69.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.81 -38.87 92.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -95.01 -42.66 8.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -55.03 -49.77 70.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.57 -41.62 42.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.443 1.089 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -72.34 -30.94 65.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.549 ' O ' ' N ' ' A' ' 20' ' ' ILE . 89.3 t80 -74.53 -53.95 8.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 111.042 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -40.51 -36.64 0.6 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.13 -39.67 75.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.549 ' N ' ' O ' ' A' ' 17' ' ' PHE . 14.8 mt -65.14 -42.35 94.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 5.1 t -61.76 -45.66 92.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.025 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -65.07 -51.66 48.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.551 1.157 . . . . 0.0 111.011 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.437 ' CB ' HD22 ' B' ' 628' ' ' LEU . 5.7 m-20 -60.18 -49.76 76.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.485 HD11 ' CB ' ' B' ' 628' ' ' LEU . 17.6 tp -50.85 -45.39 59.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.4 -43.04 91.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.409 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -52.26 -53.97 37.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -58.89 -46.44 87.85 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.303 179.977 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.484 HD12 ' CD2' ' B' ' 665' ' ' LEU . 44.1 mt -53.26 -40.24 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -66.21 -41.01 90.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.439 ' O ' ' HB ' ' A' ' 34' ' ' THR . 59.7 mm-40 -54.46 -50.93 66.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.496 HG12 ' CD1' ' B' ' 618' ' ' ILE . 47.1 t -62.4 -56.43 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.237 -179.96 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -46.88 -38.02 9.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.137 . . . . 0.0 110.323 -179.945 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -54.03 5.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.96 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.502 HG22 ' CB ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.0 -45.04 67.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 110.363 -179.928 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.426 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -51.95 -34.67 43.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.81 -47.72 18.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.991 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 37' ' ' SER . . . . . 0.411 ' O ' HG13 ' B' ' 611' ' ' ILE . 47.5 m -67.34 -33.4 75.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.998 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.459 ' O ' ' NE1' ' A' ' 42' ' ' TRP . 0.3 OUTLIER -65.14 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.478 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -51.41 -22.32 2.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.24 1.95 83.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.43 1.082 . . . . 0.0 110.957 -179.947 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.641 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -145.22 101.02 3.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 0.753 . . . . 0.0 110.323 -179.967 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.652 ' CD1' ' HA3' ' A' ' 47' ' ' GLY . 56.4 m95 -161.92 178.72 8.63 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.933 -1.136 . . . . 0.0 107.933 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.444 ' CG ' ' O ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER 177.62 -60.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.304 179.969 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . 0.629 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -68.58 49.3 0.45 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.474 1.108 . . . . 0.0 110.956 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 63.91 -7.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.65 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -56.36 -22.71 32.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.652 ' HA3' ' CD1' ' A' ' 42' ' ' TRP . . . -73.48 -66.72 1.95 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.563 1.164 . . . . 0.0 111.02 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 51.6 p -50.14 -26.3 4.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 0.794 . . . . 0.0 110.394 179.981 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.526 ' CB ' HG23 ' B' ' 675' ' ' THR . . . -77.9 -47.16 19.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.161 . . . . 0.0 109.354 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.474 ' O ' ' CG1' ' A' ' 54' ' ' VAL . . . -77.57 -59.97 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.562 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.3 OUTLIER -42.7 -32.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.938 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.408 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -73.86 -44.31 55.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -62.87 -57.11 11.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.512 ' HB ' ' CD1' ' B' ' 672' ' ' LEU . 0.2 OUTLIER -53.92 -37.35 33.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 179.95 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.483 ' CG2' ' O ' ' A' ' 51' ' ' GLN . 2.2 t -59.82 -55.12 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.428 ' N ' ' HD2' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -61.9 -50.42 72.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.336 179.949 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.531 ' CD1' ' HG ' ' B' ' 669' ' ' LEU . 0.7 OUTLIER -55.12 -42.93 73.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 7.0 mm-40 -55.0 -58.48 7.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 -179.966 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.469 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.7 mm-40 -55.19 -27.99 49.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.944 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.46 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.53 -27.6 29.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.555 ' CB ' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.04 -59.58 4.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.957 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.61 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -54.51 -51.23 65.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.453 ' CG ' HG23 ' B' ' 661' ' ' THR . 0.7 OUTLIER -54.04 -34.56 60.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.247 -179.981 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.515 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.75 -36.84 59.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.313 179.972 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.555 ' NZ ' ' CB ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.17 -39.29 75.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -63.24 -50.59 69.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.453 ' OE2' ' CB ' ' B' ' 657' ' ' LYS . 2.8 tp10 -72.11 -29.35 63.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.552 HD11 ' CZ3' ' B' ' 658' ' ' TRP . 10.6 tp -75.56 -36.62 60.35 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.087 . . . . 0.0 109.348 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.413 ' O ' ' OG ' ' A' ' 72' ' ' SER . 24.9 t70 -77.87 -51.17 10.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.7 pt-20 -50.22 -46.97 55.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.502 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 70.8 mt -59.87 -45.56 94.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.946 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.413 ' OG ' ' O ' ' A' ' 69' ' ' ASP . 87.8 p -66.17 -22.53 66.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 109.99 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.472 ' HA ' ' HD3' ' A' ' 76' ' ' ARG . 1.3 m -91.81 -23.12 19.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.417 ' N ' ' O ' ' A' ' 70' ' ' GLU . 8.5 m-80 -66.1 -22.91 66.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.429 HG23 ' CG1' ' A' ' 80' ' ' VAL . 16.6 mm -67.41 -57.58 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.472 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -51.82 -30.9 25.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.99 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -76.24 -16.68 59.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 -179.963 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . 0.431 ' CB ' ' O ' ' B' ' 642' ' ' ALA . . . -78.54 -16.68 57.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.49 13.47 11.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.966 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.429 ' CG1' HG23 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -114.08 90.66 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.515 0.773 . . . . 0.0 109.302 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -136.36 9.72 3.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.336 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.55 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 3.8 p90 -147.94 118.15 7.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -144.2 -47.0 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 110.002 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 87' ' ' GLU . 0.0 OUTLIER -88.37 8.79 25.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -40.23 -51.37 2.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -52.54 -46.58 66.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 84' ' ' ARG . 0.0 OUTLIER -51.54 -31.06 22.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.69 -52.4 57.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 110.27 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . 0.406 ' O ' ' C ' ' A' ' 90' ' ' GLN . 36.6 tt0 -95.11 23.98 5.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.268 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 89' ' ' GLN . 39.1 tp60 -38.72 -77.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 110.281 179.984 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -98.57 -80.35 0.46 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.13 . . . . 0.0 110.239 -179.941 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.29 -80.69 0.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.88 64.68 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.1 p -61.12 -15.4 32.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.937 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 5.2 t -82.16 -56.44 3.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.002 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -92.78 27.47 2.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.309 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.39 170.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -70.95 -174.85 18.9 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.536 1.148 . . . . 0.0 111.008 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.452 0.737 . . . . 0.0 110.997 -179.985 . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 4.0 mtt . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.483 0.182 . . . . 0.0 110.933 . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 97.4 m -48.79 -44.34 38.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.416 179.975 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -153.98 113.36 3.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 179.947 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 32.1 mt-30 -55.66 -39.37 70.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.312 -179.949 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -41.8 -36.69 1.08 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 0.0 110.339 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.634 ' CZ3' ' CG ' ' A' ' 41' ' ' GLN . 36.7 p-90 -161.36 95.4 1.02 Allowed 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 13.5 t30 -54.36 135.9 44.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -65.97 -49.38 68.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.993 -179.966 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -71.95 -5.31 33.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . 0.475 ' O ' ' CB ' ' B' ' 614' ' ' ALA . . . -99.05 -49.84 1.55 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.416 HG13 ' CB ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -66.44 -21.65 28.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.983 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -76.69 -57.2 3.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.33 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -75.66 -17.62 59.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.502 ' CB ' HG22 ' A' ' 34' ' ' THR . . . -49.47 -51.3 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.523 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -53.32 -53.4 51.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.952 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.28 -30.17 37.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . . . . . . . . . . . -73.72 -36.71 65.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.496 ' CD1' HG12 ' A' ' 31' ' ' VAL . 27.6 mm -62.92 -46.75 95.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -54.54 -57.46 11.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . 0.406 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -60.87 -39.29 96.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.487 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 9.5 m120 -69.05 -30.25 68.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.477 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 24.4 t -66.81 -55.17 19.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 22.1 p -64.11 -32.67 74.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.444 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 70.2 m -54.36 -44.76 72.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.465 ' HA ' ' CD1' ' A' ' 24' ' ' LEU . 0.5 OUTLIER -69.94 -32.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.966 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.5 t-160 -63.87 -47.76 79.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 109.624 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 2.1 m -76.06 -34.67 59.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.987 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.524 ' O ' ' CG2' ' A' ' 20' ' ' ILE . 1.6 mt -59.73 -46.39 89.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.511 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -67.37 -33.98 76.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -32.49 74.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.422 ' C ' HD12 ' A' ' 20' ' ' ILE . 45.5 mm-40 -78.31 -38.67 41.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.42 -38.11 45.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.975 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.635 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -51.5 -33.33 31.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.41 ' O ' ' NZ ' ' B' ' 638' ' ' LYS . 12.6 mt-30 -71.2 -30.13 66.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.965 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.474 ' O ' ' N ' ' B' ' 639' ' ' LEU . 0.5 OUTLIER -83.61 -18.93 36.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.998 -179.947 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -52.54 62.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -69.83 -34.89 74.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 0.0 110.413 179.957 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.474 ' NZ ' ' HB2' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -74.46 -26.31 59.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.987 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.554 ' O ' ' N ' ' B' ' 642' ' ' ALA . 33.1 mt -94.42 -13.64 26.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.559 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -45.89 -35.34 4.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.48 ' O ' ' CG2' ' A' ' 5' ' ' THR . . . -59.54 -31.59 69.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -62.3 -19.51 63.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.248 -179.936 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.504 ' CZ2' HG13 ' B' ' 654' ' ' VAL . 15.1 m-90 -92.7 -39.53 11.22 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.63 68.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.403 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 74.18 139.69 0.54 Allowed Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.957 -0.857 . . . . 0.0 110.957 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.3 p -70.09 159.09 34.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.757 . . . . 0.0 109.989 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.68 6.16 48.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 648' ' ' SER . . . . . 0.434 ' O ' ' CG ' ' B' ' 652' ' ' GLN . 34.4 p -78.17 150.31 33.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.021 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . 0.46 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 12.8 pt-20 -52.22 -51.01 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.66 -71.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.559 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 11.3 t80 -48.76 -36.61 16.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . 0.46 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.7 mm-40 -55.95 -54.59 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.52 -24.2 38.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.133 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.504 HG13 ' CZ2' ' B' ' 643' ' ' TRP . 25.5 t -80.61 -46.4 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.557 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.31 -46.11 55.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.338 179.958 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.435 ' O ' ' N ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.73 -36.16 82.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.983 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . 0.453 ' CB ' ' OE2' ' A' ' 67' ' ' GLU . 25.1 mttt -66.62 -34.99 79.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.635 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 66.4 t-105 -67.72 -56.65 8.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 107.981 -179.949 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.478 ' O ' ' CG2' ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.83 -29.18 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.971 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.468 ' O ' HG21 ' B' ' 663' ' ' THR . . . -54.06 -89.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 661' ' ' THR . . . . . 0.453 HG23 ' CG ' ' A' ' 63' ' ' LYS . 67.6 p -50.43 -25.35 3.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.554 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -56.74 -85.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.484 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.4 OUTLIER -42.45 -33.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.435 179.976 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.46 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 23.3 tp10 -56.7 -49.07 76.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.484 ' CD2' HD12 ' A' ' 28' ' ' ILE . 3.7 tp -79.68 -37.49 35.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -55.9 -38.64 70.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.484 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -75.88 -48.06 22.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 -179.938 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.506 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -56.65 -46.35 81.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.531 ' HG ' ' CD1' ' A' ' 57' ' ' PHE . 0.9 OUTLIER -60.43 -47.78 84.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.985 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -52.94 63.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -60.54 -28.67 68.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.512 ' CD1' ' HB ' ' A' ' 54' ' ' VAL . 0.4 OUTLIER -71.17 -54.82 9.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.257 -179.997 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.424 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -64.1 -22.57 66.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.263 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -69.74 -32.66 71.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.984 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.526 HG23 ' CB ' ' A' ' 49' ' ' ALA . 87.6 m -106.84 -7.63 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 -179.987 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 679' ' ' ALA . 4.1 mt -97.98 -53.28 8.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.424 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 14.6 t -45.11 -29.02 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.521 ' HB2' ' CB ' ' B' ' 682' ' ' ALA . 16.8 pt-20 -66.29 -24.84 66.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.263 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.41 -29.07 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.436 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -52.84 -84.8 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.412 ' H ' ' ND2' ' B' ' 689' ' ' ASN . 6.3 tp60 -121.91 -10.67 8.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.521 ' CB ' ' HB2' ' B' ' 678' ' ' GLU . . . -98.54 19.37 14.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 10.5 tmm? -68.61 -19.59 64.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -104.28 -50.83 3.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.365 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 685' ' ' SER . . . . . . . . . . . . . 58.2 m -135.33 -99.35 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.005 179.946 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 686' ' ' THR . . . . . 0.518 ' O ' ' CB ' ' B' ' 687' ' ' GLU . 0.4 OUTLIER 178.86 148.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.418 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' B' ' 686' ' ' THR . 2.2 mt-10 159.71 110.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.37 -38.29 3.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.955 179.948 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . 0.412 ' ND2' ' H ' ' B' ' 681' ' ' GLN . 0.7 OUTLIER -74.05 -66.1 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -142.56 112.14 2.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -127.55 3.98 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 110.381 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -60.4 -73.93 0.43 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.494 1.122 . . . . 0.0 111.026 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.01 -44.02 5.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 0.767 . . . . 0.0 111.028 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 6.4 t80 -75.49 84.77 2.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 179.993 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.988 . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.3 pm0 -110.29 -30.11 7.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 110.292 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 4.6 mmm -134.22 145.23 48.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.423 1.077 . . . . 0.0 111.007 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.409 ' O ' HG22 ' A' ' 9' ' ' THR . 0.0 OUTLIER -100.27 -1.63 35.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.319 179.968 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.522 ' O ' ' C ' ' A' ' 6' ' ' ASP . 9.8 t -67.7 -4.7 12.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.417 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.522 ' C ' ' O ' ' A' ' 5' ' ' THR . 1.8 m-20 -29.47 130.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.43 -36.96 46.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.145 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.403 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -52.98 -47.08 68.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.456 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -68.8 -52.12 33.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 14' ' ' ALA . 53.2 mt -53.11 -55.51 23.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.463 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -54.42 -28.45 43.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.403 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.3 -30.65 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.311 -179.969 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.496 ' HG2' ' CD ' ' B' ' 638' ' ' LYS . 2.4 mp0 -94.29 -49.58 5.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.308 179.961 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.551 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.5 -35.59 53.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -69.15 -39.77 83.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . 0.483 ' OD1' ' HA ' ' A' ' 13' ' ' GLU . 0.2 OUTLIER -76.27 -26.48 55.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.558 ' O ' ' N ' ' A' ' 20' ' ' ILE . 92.1 t80 -72.27 -54.62 9.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -38.4 -35.74 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.8 -44.32 81.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 20' ' ' ILE . . . . . 0.558 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.5 mt -64.44 -48.11 86.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.401 ' O ' HD22 ' A' ' 68' ' ' LEU . 59.4 p -57.96 -54.87 42.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 179.993 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.87 -58.84 12.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 110.969 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 23' ' ' ASP . . . . . 0.461 ' CB ' HD22 ' B' ' 628' ' ' LEU . 3.2 m-20 -52.24 -48.61 65.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.478 HD11 ' CB ' ' B' ' 628' ' ' LEU . 15.1 tp -52.09 -39.53 59.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.451 ' CG ' ' NZ ' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -72.73 -37.58 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.22 -42.51 91.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.453 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.503 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 37.0 mm-40 -71.47 -43.41 66.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . 0.418 ' CG2' ' HB3' ' A' ' 61' ' ' ALA . 45.4 mt -58.83 -42.71 86.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.355 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.33 -39.46 85.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 30' ' ' GLN . . . . . 0.4 ' O ' ' HB ' ' A' ' 34' ' ' THR . 7.5 mt-30 -56.22 -44.7 79.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 110.297 179.963 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.497 ' CG2' ' HB3' ' B' ' 621' ' ' ASN . 32.1 t -65.84 -51.2 64.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.75 -42.1 16.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 110.298 179.943 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.05 -51.91 9.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 109.975 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.416 ' CG2' ' O ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.04 -44.22 67.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.502 ' O ' ' NE2' ' A' ' 39' ' ' GLN . . . -53.12 -24.47 10.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.345 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.62 -53.4 32.73 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 70.5 m -61.96 -22.29 65.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.524 HD12 ' CG1' ' B' ' 611' ' ' ILE . 0.9 OUTLIER -79.46 -68.86 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.52 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -49.98 -31.37 12.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 -180.0 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.628 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -80.38 1.5 81.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 41' ' ' GLN . . . . . 0.581 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.1 OUTLIER -145.71 105.59 4.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.794 . . . . 0.0 110.257 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 42' ' ' TRP . . . . . 0.634 ' CG ' ' HA3' ' A' ' 47' ' ' GLY . 54.6 m95 -163.35 148.69 11.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 107.967 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mmm180 -141.95 64.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 137.16 -156.24 23.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.509 1.13 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.35 -34.18 23.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 0.761 . . . . 0.0 109.269 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.6 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -49.22 -25.65 2.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.634 ' HA3' ' CG ' ' A' ' 42' ' ' TRP . . . -72.55 -70.92 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.002 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.9 OUTLIER -56.97 -37.19 71.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 0.731 . . . . 0.0 110.376 -179.983 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.448 ' HB3' ' CG2' ' B' ' 675' ' ' THR . . . -55.26 -49.2 72.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.353 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . 0.492 ' O ' ' N ' ' A' ' 53' ' ' ALA . . . -78.05 -55.24 5.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.533 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 2.0 tp60 -45.79 -49.93 14.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.995 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.515 ' O ' HG13 ' A' ' 55' ' ' VAL . . . -66.06 -23.42 66.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -78.23 -51.33 10.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.476 HG13 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -64.77 -42.92 96.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.258 -179.965 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.541 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.5 OUTLIER -56.13 -52.29 52.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.541 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 3.5 mtt180 -63.54 -45.42 90.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.521 ' HA ' ' CB ' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -61.88 -36.82 82.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.991 -179.993 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.497 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -61.28 -57.97 10.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.475 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 3.3 mm-40 -54.97 -28.14 49.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.298 179.951 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.2 -28.49 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.452 ' N ' HD21 ' B' ' 665' ' ' LEU . . . -56.74 -58.01 9.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 62' ' ' ASN . . . . . 0.748 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -50.76 -49.89 57.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 179.986 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.8 mtpp -49.58 -39.31 34.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 64' ' ' GLN . . . . . 0.418 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.99 -40.64 68.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.451 ' NZ ' ' CG ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -57.73 -34.93 70.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 5.3 tm0? -71.69 -55.65 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.355 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.458 ' O ' ' HB ' ' A' ' 71' ' ' ILE . 0.2 OUTLIER -57.38 -29.12 63.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -179.977 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.513 HD13 ' CZ3' ' B' ' 658' ' ' TRP . 1.2 mp -70.15 -57.84 4.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.3 t70 -62.43 -52.82 62.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.513 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -46.9 -46.56 21.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.545 ' CG2' ' CZ ' ' A' ' 17' ' ' PHE . 21.0 mt -72.76 -42.1 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 72' ' ' SER . . . . . 0.405 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 4.6 p -62.22 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 73' ' ' THR . . . . . 0.433 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.67 -31.07 15.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.967 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.481 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.9 m-80 -48.93 -32.0 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.5 ' O ' ' CG1' ' A' ' 80' ' ' VAL . 5.6 mm -71.95 -47.1 57.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mpt_? -54.25 -43.1 70.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 110.268 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -74.52 -20.64 59.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.958 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -63.17 -24.11 67.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.15 20.06 6.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.412 1.07 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 80' ' ' VAL . . . . . 0.5 ' CG1' ' O ' ' A' ' 75' ' ' ILE . 0.4 OUTLIER -115.31 91.2 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.445 0.732 . . . . 0.0 109.291 -179.998 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 10.4 pt20 -140.63 9.44 2.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 82' ' ' TYR . . . . . 0.627 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 9.0 p90 -145.77 87.27 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.965 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.463 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -143.34 -62.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.996 179.993 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -81.17 -50.33 9.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -81.97 53.02 2.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -136.15 -61.13 0.71 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -97.13 -52.44 3.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.6 tm-20 -47.29 -44.08 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 25.5 tt0 -54.43 -28.92 47.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.974 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.7 -27.3 37.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.303 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -99.1 5.45 46.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 -180.0 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -95.74 34.17 1.55 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 12.7 tp -100.12 54.36 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 90.0 p -112.21 -14.95 13.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 9.8 m -82.81 -50.56 8.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 109.983 -179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -90.8 21.66 3.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -172.56 90.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 111.034 -180.0 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 142.79 127.4 2.15 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.511 1.132 . . . . 0.0 111.02 -179.959 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 0.0 110.966 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.5 tmm? . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.503 0.192 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 5.4 m -66.3 -47.77 72.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.359 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -138.26 111.12 7.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 180.0 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 604' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' B' ' 606' ' ' TRP . 0.4 OUTLIER -49.61 -42.2 44.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.103 . . . . 0.0 110.317 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 -38.55 -29.97 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 180.0 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 606' ' ' TRP . . . . . 0.628 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 4.3 m95 -162.21 99.25 1.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 108.036 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 6.9 m120 -60.52 91.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 608' ' ' PHE . . . . . 0.511 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 1.8 p90 -56.3 -20.11 17.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 111.01 180.0 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -66.59 -12.82 59.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.23 -65.61 0.87 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 611' ' ' ILE . . . . . 0.524 ' CG1' HD12 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -53.81 -28.03 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.324 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 612' ' ' GLU . . . . . 0.511 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 23.9 tt0 -60.21 -36.83 78.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.51 -18.2 36.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 614' ' ' ALA . . . . . 0.416 ' O ' ' CG2' ' A' ' 34' ' ' THR . . . -60.62 -48.56 81.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 615' ' ' ALA . . . . . 0.47 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -59.84 -48.66 80.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -35.03 53.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 110.017 179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 617' ' ' ALA . . . . . 0.407 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -69.4 -44.92 70.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 618' ' ' ILE . . . . . 0.494 ' O ' ' CG2' ' B' ' 622' ' ' VAL . 49.2 mm -54.29 -44.64 66.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -56.35 -63.4 1.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.53 -33.64 62.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.501 1.126 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 621' ' ' ASN . . . . . 0.497 ' HB3' ' CG2' ' A' ' 31' ' ' VAL . 18.7 m120 -74.75 -31.98 61.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 622' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' B' ' 618' ' ' ILE . 21.1 t -64.95 -55.94 18.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 23.5 p -64.58 -32.37 74.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 624' ' ' SER . . . . . 0.49 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -55.1 -42.75 73.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.01 179.959 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 625' ' ' ILE . . . . . 0.464 HD11 ' CD1' ' B' ' 669' ' ' LEU . 0.7 OUTLIER -73.25 -35.3 46.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -61.3 -46.85 88.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.1 m -76.84 -37.81 54.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 628' ' ' LEU . . . . . 0.503 ' CD1' ' HG3' ' A' ' 27' ' ' GLN . 1.5 mt -55.98 -48.72 75.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 629' ' ' LEU . . . . . 0.519 HD23 ' CB ' ' B' ' 662' ' ' ALA . 0.1 OUTLIER -65.47 -35.03 79.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 24.5 t0 -64.3 -34.1 77.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 631' ' ' GLU . . . . . 0.426 ' C ' HD12 ' A' ' 20' ' ' ILE . 40.4 mm-40 -77.06 -37.98 53.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.967 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.47 -38.03 45.6 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.981 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 633' ' ' LYS . . . . . 0.628 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -53.97 -36.48 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 0.773 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 634' ' ' GLN . . . . . 0.432 ' O ' HG21 ' B' ' 637' ' ' THR . 59.1 mt-30 -70.43 -19.2 63.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 635' ' ' SER . . . . . 0.659 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.2 OUTLIER -90.94 -27.96 18.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 179.969 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 636' ' ' LEU . . . . . 0.479 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.9 OUTLIER -53.96 -42.83 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 637' ' ' THR . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -69.61 -64.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.133 . . . . 0.0 110.389 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 638' ' ' LYS . . . . . 0.659 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 2.8 pttt -53.08 -21.38 4.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 639' ' ' LEU . . . . . 0.559 ' HB2' ' O ' ' B' ' 635' ' ' SER . 76.1 mt -96.81 -20.23 18.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 640' ' ' ALA . . . . . 0.563 ' HB1' ' CG ' ' B' ' 651' ' ' TYR . . . -46.33 -39.87 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 641' ' ' ALA . . . . . 0.438 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -54.27 -32.32 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 642' ' ' ALA . . . . . 0.496 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -60.57 -18.59 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 643' ' ' TRP . . . . . 0.503 ' CD1' HG22 ' B' ' 654' ' ' VAL . 18.4 m-90 -95.57 -12.73 25.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 108.003 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 129.57 -7.3 6.22 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 645' ' ' GLY . . . . . 0.438 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 154.65 -173.14 33.1 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 2.4 p -116.15 68.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 0.748 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 172.34 -31.59 0.12 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.0 145.2 13.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.025 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -49.59 -37.27 26.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.43 -72.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 651' ' ' TYR . . . . . 0.563 ' CG ' ' HB1' ' B' ' 640' ' ' ALA . 4.6 t80 -51.89 -35.33 44.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 111.021 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -58.05 -53.9 53.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.86 -23.91 39.6 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.495 1.122 . . . . 0.0 111.034 179.981 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 654' ' ' VAL . . . . . 0.503 HG22 ' CD1' ' B' ' 643' ' ' TRP . 25.8 t -80.06 -46.9 21.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 655' ' ' GLN . . . . . 0.489 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.23 -46.74 54.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.287 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 656' ' ' GLN . . . . . 0.503 ' O ' ' CB ' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.71 -36.72 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.306 179.984 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -67.35 -33.44 75.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 658' ' ' TRP . . . . . 0.628 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 65.9 t-105 -72.13 -56.28 5.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 108.036 179.986 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 659' ' ' ASP . . . . . 0.468 ' CA ' ' HB3' ' B' ' 662' ' ' ALA . 4.4 t0 -63.53 -30.49 71.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 179.959 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 660' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' B' ' 656' ' ' GLN . . . -53.3 -90.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 68.6 p -50.05 -24.9 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.405 179.979 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 662' ' ' ALA . . . . . 0.562 ' CB ' ' O ' ' B' ' 658' ' ' TRP . . . -53.87 -84.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 663' ' ' THR . . . . . 0.485 ' O ' ' ND2' ' B' ' 667' ' ' ASN . 0.0 OUTLIER -44.63 -30.5 0.93 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.415 179.945 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.7 tp10 -60.38 -50.02 75.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 665' ' ' LEU . . . . . 0.47 ' CD1' ' CD1' ' B' ' 669' ' ' LEU . 1.2 tm? -78.32 -33.69 49.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -62.23 -48.23 80.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 667' ' ' ASN . . . . . 0.485 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.1 m-20 -64.79 -51.87 59.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 668' ' ' ALA . . . . . 0.521 ' CB ' ' HA ' ' A' ' 57' ' ' PHE . . . -50.96 -38.3 49.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 669' ' ' LEU . . . . . 0.482 ' CD2' HG21 ' B' ' 622' ' ' VAL . 1.7 mt -66.54 -44.88 81.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.67 -52.44 63.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -60.96 -28.31 68.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 672' ' ' LEU . . . . . 0.491 ' CD1' HD13 ' B' ' 676' ' ' ILE . 1.6 tp -74.95 -50.88 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 673' ' ' ALA . . . . . 0.456 ' O ' ' CB ' ' B' ' 677' ' ' SER . . . -68.76 -18.77 64.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.942 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.9 mtm180 -71.23 -33.35 69.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 675' ' ' THR . . . . . 0.503 ' O ' ' CG ' ' B' ' 678' ' ' GLU . 84.9 m -106.3 -9.35 16.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 -179.969 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 676' ' ' ILE . . . . . 0.526 ' O ' ' N ' ' B' ' 679' ' ' ALA . 6.2 mt -96.29 -55.15 6.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 677' ' ' SER . . . . . 0.456 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 35.5 t -44.57 -29.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.989 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 678' ' ' GLU . . . . . 0.503 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -64.42 -29.35 70.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 679' ' ' ALA . . . . . 0.526 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.67 -28.07 0.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -44.23 -83.36 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.528 1.143 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 681' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' B' ' 684' ' ' ALA . 39.2 mt-30 -120.93 -37.44 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.269 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 682' ' ' ALA . . . . . 0.476 ' O ' ' N ' ' B' ' 684' ' ' ALA . . . -39.76 -68.8 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 683' ' ' MET . . . . . 0.409 ' C ' ' O ' ' B' ' 682' ' ' ALA . 10.4 tpt -36.85 -30.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 684' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -89.22 -48.1 7.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 685' ' ' SER . . . . . 0.447 ' N ' ' O ' ' B' ' 682' ' ' ALA . 20.7 m -59.3 -85.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.044 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.9 t -166.54 157.78 12.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.16 154.91 27.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 91.07 -23.18 25.34 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 0.0 110.955 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 58.2 t30 -91.37 -48.77 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.288 -179.974 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 690' ' ' VAL . . . . . 0.405 ' O ' ' CG2' ' B' ' 690' ' ' VAL . 16.5 m -82.03 105.36 11.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 5.7 m -139.58 -51.92 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.984 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -61.68 -52.36 51.35 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.57 -50.37 60.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 17.3 m-85 -86.08 87.98 7.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 111.017 179.979 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.965 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.57 -47.63 66.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.2 t -68.83 -50.21 51.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 110.4 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.692 HD22 ' HB2' ' B' ' 642' ' ' ALA . 35.0 mt -53.63 -54.26 40.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.507 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -55.48 -36.74 66.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -65.84 -34.1 77.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -89.15 -39.29 13.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 1.024 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -61.69 -53.42 56.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -52.85 -35.05 46.47 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -77.45 -30.17 53.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 0.764 . . . . 0.0 109.252 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.602 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.5 t80 -72.63 -54.66 8.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.4 OUTLIER -38.14 -37.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.53 -42.87 82.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.602 HD12 ' HA ' ' A' ' 17' ' ' PHE . 20.1 mt -65.6 -46.0 90.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.549 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.5 m -60.42 -50.67 72.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.8 -55.96 27.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.537 ' CB ' HD21 ' B' ' 628' ' ' LEU . 0.6 OUTLIER -55.43 -50.58 69.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.735 HD13 ' HB3' ' B' ' 628' ' ' LEU . 12.3 tp -51.58 -45.05 62.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.2 ttpt -67.57 -39.23 84.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.94 -44.5 94.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.403 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.504 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 39.9 mm-40 -67.24 -44.46 79.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.285 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.663 HG21 ' HE2' ' A' ' 65' ' ' LYS . 8.0 mt -57.47 -54.18 34.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -38.69 69.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.405 ' OE1' ' ND2' ' B' ' 621' ' ' ASN . 14.5 mt-30 -57.58 -45.57 85.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.261 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.913 HG21 HD21 ' B' ' 669' ' ' LEU . 26.0 t -66.99 -50.53 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.442 ' OE2' ' HB3' ' A' ' 61' ' ' ALA . 44.3 mt-10 -50.41 -41.56 52.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -77.2 -51.59 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.004 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.459 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.58 -46.59 70.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.397 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.407 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.93 -31.66 41.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.67 -41.61 26.94 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.501 1.126 . . . . 0.0 111.007 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.406 ' O ' HG13 ' B' ' 611' ' ' ILE . 3.5 m -71.25 -32.91 69.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.742 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.572 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.4 mm? -66.63 -61.24 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.464 ' OE1' HG21 ' A' ' 54' ' ' VAL . 1.1 pm0 -56.08 -16.05 4.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 110.332 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.94 1.2 80.31 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.46 1.1 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.649 ' OE1' HD12 ' B' ' 611' ' ' ILE . 13.7 tt0 -156.22 114.09 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.584 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 61.1 m95 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.579 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.06 -66.57 2.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 30.0 p -63.36 -39.33 94.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 110.376 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.778 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -56.34 -49.74 73.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.825 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -76.64 -60.78 2.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.41 -45.88 1.56 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.99 62.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.472 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.18 -28.84 43.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 50' ' ' ALA . 20.7 t -74.29 -37.34 45.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.5 t -65.98 -54.61 25.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.2 mtt-85 -55.44 -51.83 65.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 110.267 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.696 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.5 t80 -60.77 -45.66 93.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.537 1.148 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.511 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 7.3 mm-40 -55.46 -57.38 12.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -55.98 -28.31 56.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -81.83 -29.19 32.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.505 ' HB1' ' HE2' ' A' ' 65' ' ' LYS . . . -55.49 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -63.18 -48.53 77.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -49.4 -44.42 45.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.46 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -71.09 -46.03 62.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.256 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.663 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.68 -30.96 57.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.4 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -73.14 -54.58 8.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.433 ' CD ' ' CD ' ' A' ' 70' ' ' GLU . 56.0 mm-40 -63.24 -21.57 66.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.549 ' HG ' ' CB ' ' A' ' 21' ' ' SER . 3.2 tp -71.51 -59.81 2.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.2 -52.02 65.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.5 pt-20 -47.67 -47.98 29.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.251 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 95.8 mt -70.82 -41.38 77.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.1 p -62.88 -26.8 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.462 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.3 m -91.97 -29.54 16.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.409 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.457 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.6 m-80 -50.89 -30.76 15.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 1.024 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.4 mm -72.58 -41.72 63.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.64 -41.59 81.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.9 mm-40 -73.48 -22.3 60.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.541 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -62.5 -24.25 67.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.37 18.73 6.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.554 HG21 ' HB3' ' A' ' 10' ' ' LEU . 2.4 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 109.337 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.649 HD12 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -65.58 -55.87 15.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.24 -16.41 56.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.472 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -48.75 -53.02 20.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.351 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.693 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.2 -53.85 50.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.72 -30.96 35.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.036 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.472 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.42 -38.78 68.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.893 HG13 HG21 ' B' ' 676' ' ' ILE . 34.3 mm -60.55 -44.01 95.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -56.34 -57.93 10.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 110.307 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -59.05 -35.62 84.69 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.637 ' HB3' HG23 ' A' ' 31' ' ' VAL . 16.7 m120 -73.89 -32.19 63.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.777 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.878 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.6 t -64.49 -55.08 23.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.3 p -60.86 -37.46 82.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.358 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.595 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -51.99 -46.73 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.009 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.681 HD13 HD11 ' B' ' 669' ' ' LEU . 1.0 OUTLIER -72.93 -29.93 30.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -60.11 -46.73 88.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.587 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 26.9 m -81.48 -47.67 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.735 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -42.85 -54.69 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.606 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -51.99 -44.39 64.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.4 t70 -66.36 -27.24 67.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 631' ' ' GLU . . . . . 0.468 ' C ' HD13 ' A' ' 20' ' ' ILE . 2.4 mm-40 -74.59 -48.35 27.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.541 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.49 -36.4 68.74 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.676 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.3 tptt -51.71 -36.42 46.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.759 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.475 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 41.1 mt-30 -67.14 -37.01 83.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.578 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.6 OUTLIER -75.53 -19.83 59.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.577 HD11 HG12 ' B' ' 654' ' ' VAL . 0.8 OUTLIER -62.84 -52.39 63.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.4 ' H ' HG22 ' B' ' 637' ' ' THR . 0.2 OUTLIER -71.66 -30.19 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.475 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 16.0 mtpp -78.29 -24.15 46.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.578 HD12 ' HB3' ' B' ' 635' ' ' SER . 18.7 mt -98.6 -12.69 20.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.745 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -39.46 6.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.421 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.9 -30.09 63.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.692 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -65.87 -19.73 65.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.935 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.9 m-90 -94.79 9.07 40.48 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 82.97 57.88 2.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 111.03 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.421 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.64 161.72 32.38 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.447 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.9 p -97.23 -17.67 19.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.001 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.73 18.59 56.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.16 144.17 29.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 0.723 . . . . 0.0 110.061 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 649' ' ' GLU . . . . . 0.418 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 20.8 pt-20 -60.34 -26.47 66.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.113 . . . . 0.0 110.283 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.53 -67.67 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.745 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -52.95 -32.67 47.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.462 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 4.5 mt-30 -57.73 -56.35 23.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.454 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -54.5 -24.45 31.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.935 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.7 t -80.17 -39.68 19.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.284 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.502 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -59.08 -55.03 40.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.518 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.2 pm0 -63.17 -38.34 90.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -66.73 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.776 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 39.5 t-105 -75.68 -55.43 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 108.022 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.019 ' O ' HG22 ' B' ' 663' ' ' THR . 9.0 t70 -64.28 -28.93 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.518 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.23 -89.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.427 ' H ' HG23 ' B' ' 661' ' ' THR . 52.1 p -50.88 -25.87 5.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.401 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.776 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.94 -83.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.019 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.6 -29.72 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 664' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -61.6 -47.1 86.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.927 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -80.53 -29.24 37.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -67.19 -46.49 73.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' B' ' 663' ' ' THR . 84.8 m-20 -66.88 -48.74 67.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.696 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -54.86 -34.53 63.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.913 HD21 HG21 ' A' ' 31' ' ' VAL . 2.0 mt -70.14 -42.79 72.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.482 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 5.2 mt-30 -65.5 -49.73 67.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.8 t30 -65.41 -27.93 68.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.652 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -75.13 -49.49 19.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.726 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -71.24 -16.99 62.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -72.79 -31.94 65.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.778 HG21 ' HB3' ' A' ' 49' ' ' ALA . 40.9 m -106.88 -10.46 16.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.411 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.893 HG21 HG13 ' B' ' 618' ' ' ILE . 6.0 mt -93.8 -55.18 6.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.693 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 43.5 t -43.66 -36.83 2.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 110.008 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -57.41 -21.01 33.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 110.32 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.586 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.442 ' O ' ' HB3' ' A' ' 12' ' ' GLN . . . -70.47 -48.33 56.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -68.26 -44.27 75.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.757 ' HB3' HG21 ' A' ' 80' ' ' VAL . 19.1 mt -59.85 -51.81 68.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.47 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -58.47 -48.47 80.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.442 ' HB3' ' O ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -55.95 -43.9 77.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.438 ' OE1' ' CE ' ' B' ' 638' ' ' LYS . 61.8 mm-40 -75.49 -38.53 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.623 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -63.65 -52.23 61.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.15 -31.89 12.25 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 0.0 111.059 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -82.33 -32.13 29.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.616 ' HA ' HD12 ' A' ' 20' ' ' ILE . 92.7 t80 -75.37 -56.24 4.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' PHE . 2.8 mt-10 -38.14 -32.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.246 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -72.47 -47.27 50.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.622 HG23 HD23 ' B' ' 628' ' ' LEU . 27.1 mt -57.02 -44.65 83.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.549 ' HA ' HD11 ' A' ' 68' ' ' LEU . 47.6 t -61.73 -50.78 71.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.172 . . . . 0.0 109.987 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.43 -48.76 67.91 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.442 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -64.08 -44.35 92.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 0.749 . . . . 0.0 109.278 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.683 HD23 HG13 ' B' ' 625' ' ' ILE . 4.6 mt -50.61 -38.68 47.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.779 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -73.21 -38.01 66.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.927 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.458 HG22 HE22 ' A' ' 27' ' ' GLN . 1.5 m -57.55 -44.21 85.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.566 ' N ' ' CD ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -68.85 -50.51 49.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.946 HG21 ' HE2' ' A' ' 65' ' ' LYS . 69.1 mt -51.91 -57.66 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.337 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -54.0 -41.94 68.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.35 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.511 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -53.93 -50.66 65.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.983 HG21 HD21 ' B' ' 669' ' ' LEU . 22.8 t -63.88 -55.88 19.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -46.92 -41.22 15.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.78 -55.71 5.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.015 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.553 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.35 -47.96 68.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.448 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.452 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.08 -25.47 8.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.17 -50.65 16.11 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.5 ' HB3' ' CB ' ' B' ' 611' ' ' ILE . 3.6 m -64.08 -39.39 93.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 0.77 . . . . 0.0 109.993 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.712 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.6 OUTLIER -60.0 -69.14 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.473 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.7 OUTLIER -52.89 -19.12 2.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -86.04 0.48 87.59 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.565 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 19.1 tt0 -157.11 117.69 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.79 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.617 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 74.4 m95 . . . . . 0 C--N 1.325 -0.476 0 N-CA-C 107.988 -1.115 . . . . 0.0 107.988 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.617 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.588 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.85 -70.23 1.26 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.487 1.117 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.479 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -53.89 -27.72 32.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 0.78 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.813 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.77 -50.44 43.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 1.162 . . . . 0.0 109.317 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.059 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.23 -60.9 2.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.145 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.528 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.46 -39.43 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.494 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.09 -52.23 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.56 -29.87 52.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 1.059 HG23 ' O ' ' A' ' 50' ' ' ALA . 11.3 t -71.74 -55.19 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.528 HG23 ' O ' ' A' ' 51' ' ' GLN . 51.9 t -49.36 -54.43 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -55.67 -51.44 67.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.321 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.449 ' HE1' HD11 ' B' ' 665' ' ' LEU . 1.6 t80 -58.6 -45.14 89.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.474 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 7.5 mt-30 -56.65 -56.76 17.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -53.33 -30.27 38.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.54 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -79.74 -28.45 40.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.542 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.59 -42.36 78.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -70.48 -45.99 64.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.428 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -53.65 -44.74 69.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.546 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.4 -34.63 70.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.946 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -68.57 -31.81 71.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 40.3 tp60 -69.55 -54.0 16.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.448 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 7.3 mp0 -71.04 -26.44 63.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.779 HD23 ' HD3' ' A' ' 25' ' ' LYS . 18.3 tp -73.69 -44.1 57.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -72.13 -50.26 29.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.085 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.507 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -50.24 -47.02 55.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.507 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 74.7 mt -62.46 -52.23 62.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.2 m -55.95 -25.62 44.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.7 m -91.63 -27.44 18.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.396 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.421 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.5 m120 -59.14 -23.32 62.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.623 HG21 ' HB2' ' A' ' 14' ' ' ALA . 10.5 mm -70.89 -53.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -52.52 -24.9 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -79.03 -25.81 43.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.43 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -65.84 -20.79 66.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.25 18.23 9.98 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.757 HG21 ' HB3' ' A' ' 10' ' ' LEU . 4.7 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.559 HD12 ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -70.3 -50.66 37.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.73 -20.08 47.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.553 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -48.46 -52.12 23.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.831 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -53.84 -54.17 42.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.83 -29.3 26.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 110.004 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.61 -39.56 64.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.937 HG13 HG21 ' B' ' 676' ' ' ILE . 36.4 mm -59.84 -43.38 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -55.67 -64.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.292 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.01 -32.67 42.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.685 ' HB3' HG23 ' A' ' 31' ' ' VAL . 28.0 m-80 -76.02 -31.29 58.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 0.756 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.876 HG23 ' O ' ' B' ' 618' ' ' ILE . 40.3 t -68.41 -55.44 16.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 77.2 p -57.51 -38.05 74.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.447 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.92 -54.9 24.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.683 HG13 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -64.78 -29.29 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 10.9 t-160 -57.75 -52.55 64.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.596 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.4 m -79.14 -45.99 18.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 109.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.622 HD23 HG23 ' A' ' 20' ' ' ILE . 1.8 mt -42.17 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.593 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.77 -44.51 63.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.6 t70 -65.91 -27.3 68.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.153 . . . . 0.0 109.29 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -73.69 -51.81 15.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.485 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -66.75 -35.07 89.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.641 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.9 tptt -55.39 -32.5 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 0.779 . . . . 0.0 109.337 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -69.93 -26.42 64.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.329 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.609 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.89 -19.74 28.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.989 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -62.82 -51.5 66.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.41 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.66 -35.7 77.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 110.426 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.438 ' CE ' ' OE1' ' A' ' 13' ' ' GLU . 25.6 mtmm -75.27 -23.7 57.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.609 HD12 ' HB3' ' B' ' 635' ' ' SER . 10.1 mt -102.6 -4.28 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.576 ' HB1' ' CD2' ' B' ' 651' ' ' TYR . . . -47.01 -40.43 14.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.493 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -58.59 -31.55 68.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.737 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -50.86 -20.49 1.32 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.895 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.2 m-90 -102.12 -27.14 13.08 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 644' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' B' ' 641' ' ' ALA . . . -175.73 -73.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.493 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 177.1 36.3 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.469 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 57.7 p 58.46 151.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 83.2 -13.19 46.61 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.74 143.52 27.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 109.978 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.54 -37.97 42.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -48.28 -75.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.338 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.576 ' CD2' ' HB1' ' B' ' 640' ' ' ALA . 2.3 t80 -50.23 -36.03 29.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -57.68 -53.11 61.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.334 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.402 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.11 -23.84 48.53 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.895 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.9 t -79.78 -45.4 23.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.78 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.482 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -49.48 -49.15 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.706 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 8.5 mp0 -62.48 -35.74 80.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.402 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 39.3 mtmt -67.64 -33.03 74.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.776 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 35.0 t-105 -73.17 -55.82 5.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 107.995 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.049 ' O ' HG22 ' B' ' 663' ' ' THR . 0.9 OUTLIER -64.24 -29.11 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.309 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.706 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.92 -89.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.427 HG21 ' O ' ' A' ' 63' ' ' LYS . 71.8 p -49.74 -24.16 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.452 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.776 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -57.83 -83.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.049 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.45 -25.32 0.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.54 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 8.5 tp10 -65.9 -49.71 67.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.971 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.8 tm? -79.46 -24.27 42.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -73.19 -52.76 12.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.491 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -61.74 -40.86 96.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.491 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -60.69 -47.25 87.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.983 HD21 HG21 ' A' ' 31' ' ' VAL . 0.3 OUTLIER -57.77 -39.81 78.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.536 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 10.3 mm-40 -61.23 -53.21 59.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.1 t30 -69.82 -24.64 63.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.747 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.6 tm? -75.36 -43.28 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.711 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -81.31 -21.03 39.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.536 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 1.3 mmt-85 -67.46 -27.38 66.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.301 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.813 HG21 ' CB ' ' A' ' 49' ' ' ALA . 43.3 m -105.77 -9.57 17.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 110.393 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.937 HG21 HG13 ' B' ' 618' ' ' ILE . 9.3 mt -98.43 -52.77 8.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.519 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 15.5 t -44.32 -29.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.418 ' CD ' ' O ' ' B' ' 675' ' ' THR . 14.7 pt-20 -62.26 -28.31 69.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.831 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.32 -48.66 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.0 t -65.94 -29.62 70.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.48 HD22 ' HB2' ' B' ' 642' ' ' ALA . 17.8 mt -76.51 -56.24 4.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.94 -27.61 19.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.1 tm0? -68.6 -34.57 76.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 46.6 mm-40 -97.86 -48.5 5.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 1.03 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -52.51 -40.71 62.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.25 -37.71 94.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.507 1.129 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -73.72 -26.2 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.588 ' HA ' HD12 ' A' ' 20' ' ' ILE . 86.5 t80 -73.91 -54.32 8.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 111.001 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.98 -32.09 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.4 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -73.0 -44.86 60.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.588 HD12 ' HA ' ' A' ' 17' ' ' PHE . 25.3 mt -60.82 -46.85 95.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.694 ' HA ' HD11 ' A' ' 68' ' ' LEU . 1.5 t -60.83 -50.38 73.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.009 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.43 -57.47 19.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.835 ' HB3' HD21 ' B' ' 628' ' ' LEU . 19.8 t70 -55.93 -48.81 75.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.823 HD13 ' HB3' ' B' ' 628' ' ' LEU . 13.5 tp -51.49 -40.26 59.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.762 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 0.7 OUTLIER -70.05 -38.47 75.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -39.54 90.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.422 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.499 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 61.4 mm-40 -69.47 -47.61 63.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.973 HD13 ' HE3' ' A' ' 65' ' ' LYS . 1.1 mt -57.91 -49.46 81.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -59.24 -38.5 80.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.4 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 4.6 mt-30 -59.11 -46.0 89.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.934 HG13 HD12 ' B' ' 618' ' ' ILE . 24.2 t -67.35 -53.85 28.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.413 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 34.5 mt-10 -48.08 -37.48 15.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.85 -54.25 6.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.961 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.441 HG21 ' O ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -52.92 -43.01 65.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.405 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.466 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.3 -22.93 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.21 -49.72 54.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.523 1.139 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 3.3 m -64.33 -26.89 68.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.592 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -73.56 -69.48 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.454 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -51.33 -28.36 12.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -78.99 2.91 67.13 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.705 ' OE1' HD11 ' B' ' 611' ' ' ILE . 2.1 tm0? -157.09 118.76 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 0.746 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.632 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 78.4 m95 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 107.986 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.554 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.632 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -65.84 -70.4 1.11 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.496 1.122 . . . . 0.0 110.98 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.522 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.6 OUTLIER -60.04 -34.22 73.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 0.741 . . . . 0.0 110.369 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.789 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -56.45 -50.02 72.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.045 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.09 -61.12 2.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.497 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -40.54 -38.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.522 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -76.11 -44.57 37.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.453 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -64.23 -27.0 68.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 1.045 HG23 ' O ' ' A' ' 50' ' ' ALA . 3.4 t -76.3 -40.84 36.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.493 HG23 ' O ' ' A' ' 51' ' ' GLN . 19.8 t -61.56 -55.01 27.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 -56.14 -50.9 69.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.554 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 2.3 t80 -59.26 -46.77 87.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.147 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.446 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 5.0 mm-40 -56.29 -58.22 8.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.658 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.9 mm-40 -53.11 -28.77 27.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.28 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.564 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -83.26 -26.79 30.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.549 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.67 -61.15 2.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.658 ' ND2' ' O ' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -51.18 -55.66 16.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.95 -35.16 14.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.521 ' NE2' HD21 ' B' ' 629' ' ' LEU . 0.0 OUTLIER -76.11 -38.93 56.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.329 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.973 ' HE3' HD13 ' A' ' 28' ' ' ILE . 1.0 OUTLIER -68.61 -41.04 80.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -61.22 -53.22 59.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.419 1.074 . . . . 0.0 110.249 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.678 ' OE1' HD11 ' A' ' 71' ' ' ILE . 1.7 tp10 -69.37 -29.1 66.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.878 HD12 ' CZ3' ' B' ' 658' ' ' TRP . 12.3 tp -73.98 -34.62 64.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.511 ' HB2' ' O ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -79.56 -51.9 8.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.266 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.483 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 7.1 pt-20 -48.25 -45.59 34.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.678 HD11 ' OE1' ' A' ' 67' ' ' GLU . 60.9 mt -65.02 -37.15 79.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.17 -27.09 67.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.1 m -90.92 -26.27 19.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -51.29 -44.15 61.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 1.03 HG21 ' HB2' ' A' ' 14' ' ' ALA . 6.0 mm -56.89 -50.03 76.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -51.71 -44.48 63.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -71.86 -23.47 61.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.61 ' CB ' ' HB1' ' B' ' 642' ' ' ALA . . . -63.7 -23.86 67.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.74 18.39 6.51 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.769 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.512 0.772 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.705 HD11 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -74.22 -54.09 8.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.84 -17.06 54.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.441 ' O ' HG21 ' A' ' 34' ' ' THR . . . -46.78 -51.77 15.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.668 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.12 -48.64 80.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.14 -29.6 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.982 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.558 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -75.48 -41.21 56.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.934 HD12 HG13 ' A' ' 31' ' ' VAL . 23.7 mm -59.35 -41.8 85.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 619' ' ' GLN . . . . . 0.493 HE22 ' HB1' ' B' ' 673' ' ' ALA . 0.3 OUTLIER -57.21 -62.82 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.52 -34.04 54.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.598 ' HB3' HG23 ' A' ' 31' ' ' VAL . 46.4 m-80 -73.44 -39.45 64.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 0.772 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.915 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.4 t -57.28 -54.34 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.349 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -61.3 -38.74 87.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.529 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.1 OUTLIER -50.92 -46.05 60.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.985 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.633 HD13 HD11 ' B' ' 669' ' ' LEU . 0.9 OUTLIER -73.2 -29.92 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.3 t-160 -60.43 -46.24 90.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.569 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 8.7 m -81.58 -47.58 12.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.835 HD21 ' HB3' ' A' ' 23' ' ' ASP . 1.0 OUTLIER -43.43 -55.95 3.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.521 HD21 ' NE2' ' A' ' 64' ' ' GLN . 0.8 OUTLIER -51.56 -45.5 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.85 -26.83 68.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.085 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 631' ' ' GLU . . . . . 0.449 ' C ' HD13 ' A' ' 20' ' ' ILE . 3.9 mm-40 -75.28 -47.28 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.496 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.32 -35.81 69.8 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 110.978 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.662 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.32 -32.55 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 13.1 mm-40 -70.74 -28.11 64.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.587 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.4 OUTLIER -86.86 -18.65 30.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.98 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.4 -53.38 53.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -71.72 -28.08 63.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 110.368 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 23.1 mtmt -79.86 -24.96 40.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.757 HD21 ' N ' ' A' ' 14' ' ' ALA . 16.9 mt -96.47 -14.81 22.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.617 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -46.75 -38.52 10.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.425 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -53.11 -32.28 46.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.61 ' HB1' ' CB ' ' A' ' 78' ' ' ALA . . . -61.61 -44.52 96.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.756 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.4 m-90 -66.01 -18.64 65.47 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.17 29.81 1.17 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.125 . . . . 0.0 110.991 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.425 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 120.5 177.07 15.8 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.617 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.5 p -113.55 72.38 0.78 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.449 0.735 . . . . 0.0 110.021 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 175.03 -32.79 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.531 1.144 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.03 142.38 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 109.968 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -49.16 -34.55 14.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.55 -69.63 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.612 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.3 t80 -54.62 -35.41 63.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.27 -54.17 49.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.46 -23.26 48.21 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.569 1.168 . . . . 0.0 110.986 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.756 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.4 t -80.67 -45.76 21.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.519 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.43 -46.41 56.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.68 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.5 mp0 -64.14 -35.25 80.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.508 ' CB ' ' OE1' ' A' ' 67' ' ' GLU . 77.3 mttt -67.31 -37.78 83.9 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.878 ' CZ3' HD12 ' A' ' 68' ' ' LEU . 43.7 t-105 -68.9 -56.01 9.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 107.996 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.027 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -62.29 -32.46 73.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.68 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.34 -88.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.41 ' HA ' ' HB3' ' B' ' 664' ' ' GLU . 71.5 p -49.55 -27.08 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.397 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.773 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.7 -85.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.027 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.4 -27.35 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.395 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.564 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 42.0 tp10 -63.96 -49.2 73.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.95 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -77.6 -25.87 50.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -71.71 -49.21 41.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.098 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.478 ' ND2' ' O ' ' B' ' 663' ' ' THR . 81.1 m-20 -62.9 -51.27 67.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.554 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -50.96 -47.6 61.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.95 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -56.74 -43.56 80.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.533 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 5.9 mm100 -57.21 -52.8 63.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 671' ' ' ASN . . . . . 0.4 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.5 t30 -70.24 -24.96 63.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.789 ' CD2' HG22 ' A' ' 54' ' ' VAL . 2.1 tm? -75.91 -44.16 41.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.714 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.83 -22.62 39.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.533 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 6.6 mmt180 -68.63 -27.74 66.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.257 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.789 HG21 ' CB ' ' A' ' 49' ' ' ALA . 39.5 m -104.61 -10.51 17.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.398 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.931 HG21 HG13 ' B' ' 618' ' ' ILE . 7.6 mt -97.81 -51.62 10.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.668 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 92.6 p -43.52 -29.82 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.986 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.411 ' HG2' ' O ' ' B' ' 675' ' ' THR . 11.6 pt-20 -65.54 -35.39 80.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.542 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.417 ' O ' HG13 ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.75 -47.54 62.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 109.35 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -64.65 -39.96 94.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.123 . . . . 0.0 110.384 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.605 HD22 ' HB2' ' B' ' 642' ' ' ALA . 28.3 mt -65.41 -51.56 59.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.519 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -59.56 -37.77 79.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -32.36 70.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.418 ' HB2' ' CD1' ' B' ' 639' ' ' LEU . 4.8 mt-10 -95.04 -42.63 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.724 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.89 -52.48 60.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.94 -34.34 22.8 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -77.03 -30.08 55.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.65 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.4 t80 -74.88 -55.1 6.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.8 mt-10 -37.79 -36.68 0.2 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.06 -45.43 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.65 HD12 ' HA ' ' A' ' 17' ' ' PHE . 19.7 mt -61.89 -44.54 99.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 15.8 p -59.72 -46.27 89.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.59 -58.52 10.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.586 ' CB ' HD21 ' B' ' 628' ' ' LEU . 1.7 m-20 -52.4 -47.15 66.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.883 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.4 tp -54.39 -43.79 71.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.95 -36.85 78.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -58.42 -49.52 77.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.479 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 52.5 mm-40 -65.72 -43.31 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.282 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.753 HG12 HD21 ' B' ' 665' ' ' LEU . 57.0 mt -56.97 -55.4 20.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -55.9 -40.45 73.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.508 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.55 -44.68 73.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.875 HG21 HD21 ' B' ' 669' ' ' LEU . 26.0 t -67.68 -53.72 28.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.428 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 18.7 mt-10 -47.42 -39.33 15.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.79 -54.99 5.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.987 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.619 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.29 -47.62 65.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.442 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.39 -28.35 19.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.62 -48.56 22.75 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -66.4 -33.08 74.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.718 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -66.69 -65.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.504 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.9 OUTLIER -50.46 -27.3 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.329 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.833 ' C ' HE21 ' A' ' 41' ' ' GLN . . . -88.82 1.17 83.23 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.496 1.123 . . . . 0.0 111.026 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.833 HE21 ' C ' ' A' ' 40' ' ' GLY . 0.7 OUTLIER -143.25 102.8 4.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 0.742 . . . . 0.0 110.283 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.592 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 64.0 m95 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.184 . . . . 0.0 107.983 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.563 ' HB1' ' OE2' ' B' ' 678' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.592 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.46 -68.16 1.66 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.472 1.107 . . . . 0.0 111.012 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.0 p -57.29 -29.13 63.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.76 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.56 -43.62 72.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.052 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.01 -49.3 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -47.74 -56.16 7.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.567 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -55.64 -44.49 77.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.498 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -62.61 -33.46 75.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 1.052 HG23 ' O ' ' A' ' 50' ' ' ALA . 16.2 t -77.44 -44.91 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.567 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -60.28 -52.37 62.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.535 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 20.1 mtt-85 -59.31 -44.7 92.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.551 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.5 t80 -63.95 -45.6 88.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 111.022 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.462 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.9 mt-30 -54.08 -58.57 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.273 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 22.2 mm-40 -51.99 -35.96 48.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.459 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.77 -28.58 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.641 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -60.63 -51.92 67.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.248 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 8.5 m120 -58.82 -47.68 83.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.563 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.0 OUTLIER -53.07 -37.86 62.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.498 HE22 HD21 ' B' ' 629' ' ' LEU . 0.1 OUTLIER -73.14 -40.06 65.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 110.309 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.604 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -60.37 -32.7 71.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.9 tp60 -72.65 -53.67 11.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.437 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 40.7 mm-40 -59.94 -25.65 65.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.613 HD21 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -72.41 -57.16 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.1 t70 -62.64 -52.16 64.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.534 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.2 pt-20 -49.69 -48.1 49.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.282 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.534 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 79.5 mt -68.83 -42.21 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.68 -26.51 68.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 110.015 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.4 m -91.56 -26.28 18.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -58.0 -22.76 51.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.724 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.8 mm -74.75 -50.51 25.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.5 mtm-85 -55.79 -25.76 42.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -76.78 -27.97 55.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.543 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -64.32 -20.88 66.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.31 18.13 7.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 110.98 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.519 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.7 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.548 0.793 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.481 HG12 HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 35.1 tt0 -70.71 -51.37 27.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.06 -18.85 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.619 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.1 -51.46 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.884 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.25 -52.15 64.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.53 -30.04 39.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.986 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.569 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -73.73 -41.4 62.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.931 HG13 HG21 ' B' ' 676' ' ' ILE . 29.4 mm -56.96 -44.25 82.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.356 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 -57.97 -49.7 75.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.27 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.72 -36.56 93.47 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.445 1.091 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.614 ' CB ' HG23 ' A' ' 31' ' ' VAL . 71.4 m-80 -74.67 -36.82 62.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.787 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.5 t -58.18 -55.79 20.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 37.9 p -62.03 -36.37 81.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.426 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.496 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.2 OUTLIER -51.79 -47.46 64.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.964 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.532 HG13 HD12 ' A' ' 24' ' ' LEU . 1.1 mp -71.7 -30.19 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.6 t-160 -60.5 -46.46 90.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.625 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 18.2 m -81.4 -48.21 12.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.1 mt -42.8 -55.04 3.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.681 HD11 ' HB2' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -52.86 -44.75 67.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -65.27 -27.96 69.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -74.62 -47.17 33.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.521 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -70.69 -35.86 67.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.652 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -56.08 -32.35 64.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -72.36 -21.83 61.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.317 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.877 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -92.91 -22.7 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.985 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -57.46 -51.71 68.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.431 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.22 -20.64 64.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.383 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 49.1 mtmt -86.23 -30.68 22.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.877 HD22 ' O ' ' B' ' 635' ' ' SER . 0.4 OUTLIER -93.52 -11.51 31.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.754 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.7 -45.34 9.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.445 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -54.36 -30.92 53.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.605 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -59.12 -24.17 62.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.926 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.7 m-90 -90.31 -1.35 57.91 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 109.91 7.44 27.23 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.445 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.71 179.64 18.97 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.579 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 4.3 p -106.64 -21.3 13.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -96.2 21.53 44.78 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 1.5 m -105.35 138.48 41.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -54.35 -29.2 47.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.46 -68.6 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.754 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -53.03 -33.83 53.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.102 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -56.42 -53.38 58.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.251 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.85 -24.54 54.12 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.926 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.7 t -79.57 -44.39 23.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.528 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.6 OUTLIER -52.55 -51.16 61.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.271 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.743 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 7.4 pt20 -65.97 -35.26 80.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 34.9 mttt -68.71 -28.96 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.652 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 8.8 t-105 -75.4 -56.06 5.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 108.034 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 0.99 ' O ' HG22 ' B' ' 663' ' ' THR . 16.6 t0 -66.76 -24.64 66.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.743 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.68 -86.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.317 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.563 HG22 ' HG2' ' A' ' 63' ' ' LYS . 70.1 p -51.06 -29.11 11.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.381 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.681 ' HB2' HD11 ' B' ' 629' ' ' LEU . . . -53.54 -84.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 663' ' ' THR . . . . . 0.99 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -43.38 -34.86 1.37 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.459 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 12.0 tp10 -55.5 -49.59 72.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.342 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.753 HD21 HG12 ' A' ' 28' ' ' ILE . 4.1 tp -77.74 -32.28 52.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -59.85 -41.45 91.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 667' ' ' ASN . . . . . . . . . . . . . 32.2 m120 -73.69 -43.01 60.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.345 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.551 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.09 -47.68 85.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.875 HD21 HG21 ' A' ' 31' ' ' VAL . 0.7 OUTLIER -59.1 -45.13 91.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -61.13 -53.25 59.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 10.9 t-20 -63.07 -27.54 69.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.862 HD12 HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -72.57 -48.07 42.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.704 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -70.63 -20.31 62.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.412 ' HB3' ' NH1' ' B' ' 674' ' ' ARG . 4.2 mtm105 -71.64 -31.96 67.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.76 HG21 ' CB ' ' A' ' 49' ' ' ALA . 25.1 m -105.31 -9.24 17.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.377 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.931 HG21 HG13 ' B' ' 618' ' ' ILE . 5.8 mt -96.54 -53.09 8.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.884 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 33.5 t -44.56 -28.83 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.028 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.563 ' OE2' ' HB1' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -65.57 -22.91 66.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.517 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.646 ' O ' HG13 ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.81 -46.67 68.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 13.7 t -66.52 -29.14 69.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.421 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.834 HD13 HG23 ' A' ' 75' ' ' ILE . 16.2 mt -76.78 -56.17 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.421 ' HA ' ' HB3' ' A' ' 14' ' ' ALA . . . -53.89 -28.77 38.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -61.24 -41.14 96.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -98.14 -38.67 9.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.421 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -54.45 -54.26 43.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.27 -28.7 9.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 111.021 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -84.0 -31.6 25.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.785 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.668 ' HA ' HD12 ' A' ' 20' ' ' ILE . 80.4 t80 -69.79 -54.24 14.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 111.045 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -39.26 -37.81 0.46 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.235 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -41.34 89.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.668 HD12 ' HA ' ' A' ' 17' ' ' PHE . 21.5 mt -65.39 -45.99 91.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 14.3 p -58.86 -54.46 46.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 110.05 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.92 -49.94 60.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.483 1.115 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -61.23 -36.44 79.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 0.783 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.793 HD23 HG13 ' B' ' 625' ' ' ILE . 5.0 mt -61.47 -47.8 84.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -68.23 -33.87 75.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.685 HG23 HE22 ' A' ' 30' ' ' GLN . 1.3 m -61.12 -53.62 54.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.401 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.574 ' HB2' HD11 ' B' ' 625' ' ' ILE . 69.5 mm-40 -58.86 -46.19 88.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.11 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.3 mt -54.88 -49.69 68.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -61.24 -35.0 76.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.685 HE22 HG23 ' A' ' 26' ' ' THR . 0.0 OUTLIER -64.17 -35.69 81.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.952 HG21 HD21 ' B' ' 669' ' ' LEU . 12.3 t -75.72 -51.07 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -47.74 -42.1 24.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.4 t -74.97 -54.49 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.479 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.49 -41.57 63.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.426 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.413 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -58.25 -31.0 66.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.17 -51.29 20.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.427 ' O ' HG13 ' B' ' 611' ' ' ILE . 68.6 m -62.19 -33.78 75.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.544 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -66.51 -67.19 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.466 ' OE1' HG11 ' A' ' 54' ' ' VAL . 1.0 OUTLIER -52.43 -19.38 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.79 2.26 88.29 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.515 1.135 . . . . 0.0 110.981 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.726 ' OE1' HD12 ' B' ' 611' ' ' ILE . 22.9 tt0 -158.54 117.68 3.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.78 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.576 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.1 m95 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.009 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.537 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.04 -70.59 1.18 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.431 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 50.3 p -52.47 -28.92 22.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 0.749 . . . . 0.0 110.376 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.993 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -69.28 -50.58 45.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.785 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.67 -60.26 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.69 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.32 -36.15 0.32 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.452 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.76 -43.69 18.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.98 -57.51 11.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.785 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -56.3 -53.25 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.69 HG23 ' O ' ' A' ' 51' ' ' GLN . 5.4 t -45.49 -55.53 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.51 -51.07 71.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.572 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.1 -35.2 64.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.447 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 7.9 mt-30 -62.31 -59.03 5.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -51.7 -31.01 24.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.527 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -81.89 -28.49 32.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.739 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -55.99 -46.4 78.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -65.45 -42.79 91.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.486 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.6 OUTLIER -56.14 -35.3 66.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.438 ' HA ' ' OE2' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -75.44 -39.45 58.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.739 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -62.3 -39.85 94.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.343 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 5.2 tp60 -66.51 -53.89 29.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.611 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -62.27 -23.56 66.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.408 ' HG ' HE21 ' A' ' 64' ' ' GLN . 14.6 mt -70.68 -56.92 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.561 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.5 t0 -64.37 -50.73 66.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.483 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 3.5 pt-20 -44.21 -42.29 6.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.083 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.611 HD12 ' HG2' ' A' ' 67' ' ' GLU . 15.6 mt -79.15 -53.99 12.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.52 -21.66 17.78 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.561 ' N ' ' O ' ' A' ' 69' ' ' ASP . 2.5 m -92.12 -31.62 15.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 110.425 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.432 ' CG ' ' NE1' ' B' ' 643' ' ' TRP . 0.3 OUTLIER -50.26 -55.16 16.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 109.287 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.834 HG23 HD13 ' A' ' 10' ' ' LEU . 2.2 mp -58.47 -44.84 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.41 -38.53 53.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.296 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -80.1 -19.26 47.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.522 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.74 -21.33 65.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.79 18.23 6.12 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.646 HG13 ' O ' ' A' ' 7' ' ' ALA . 1.6 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 0.766 . . . . 0.0 109.292 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.726 HD12 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -70.3 -56.48 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.52 -16.37 59.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.479 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -50.91 -51.66 49.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.618 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.08 -49.94 72.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.92 -30.21 45.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.453 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.03 -40.76 62.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.964 HG13 HG21 ' B' ' 676' ' ' ILE . 35.5 mm -59.12 -46.79 91.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.35 -61.65 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.349 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.91 -33.76 64.23 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.572 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.1 m120 -75.38 -30.67 60.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.918 HG23 ' O ' ' B' ' 618' ' ' ILE . 28.1 t -67.54 -55.11 18.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 55.8 p -60.81 -36.89 80.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.474 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 38.1 m -52.0 -46.7 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.031 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.793 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -73.18 -30.27 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -58.98 -48.41 81.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.545 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -79.98 -47.02 15.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.003 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.545 HD23 HG23 ' A' ' 20' ' ' ILE . 3.3 mt -43.41 -55.35 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.757 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.53 -43.67 62.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.17 -28.2 69.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -75.19 -47.94 25.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.432 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -69.64 -35.72 74.72 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.14 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.3 tptt -54.19 -33.59 58.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 0.788 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -68.9 -26.38 65.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.47 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.93 -19.35 28.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.994 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -62.4 -51.75 66.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.415 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.05 -36.68 80.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 42.4 mtmt -73.77 -25.91 60.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.605 HD22 HG12 ' A' ' 75' ' ' ILE . 24.1 mt -95.39 -12.73 25.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.577 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.8 -44.33 19.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.4 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -51.88 -31.65 29.07 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.18 -19.96 49.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 1.103 . . . . 0.0 109.327 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.973 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.9 m-90 -95.23 -17.0 22.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 107.966 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.5 -14.09 3.96 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.463 1.102 . . . . 0.0 111.017 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.4 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 162.75 -171.55 38.59 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.477 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.9 p -116.96 66.45 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.36 -32.43 0.1 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.08 145.65 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.027 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.72 -34.14 37.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.53 -72.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 109.323 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.6 t80 -51.38 -32.6 26.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.37 -53.06 62.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.409 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.25 -23.8 49.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.121 . . . . 0.0 111.014 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.973 HG21 ' NE1' ' B' ' 643' ' ' TRP . 44.8 t -80.88 -42.61 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.537 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -52.99 -52.48 58.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.454 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 7.7 pt20 -61.73 -37.7 85.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.409 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 38.6 mtmt -65.96 -29.66 70.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.243 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.7 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 40.8 t-105 -74.22 -54.5 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.009 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.064 ' O ' HG22 ' B' ' 663' ' ' THR . 0.7 OUTLIER -63.46 -35.17 79.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.454 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -49.24 -86.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.486 HG22 ' HG2' ' A' ' 63' ' ' LYS . 52.3 p -50.13 -30.23 10.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.405 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.7 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.78 -84.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.064 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -45.68 -26.43 0.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.527 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 27.8 tp10 -64.89 -50.15 67.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.453 1.096 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.903 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.67 -24.75 44.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -71.48 -49.94 36.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.522 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -64.45 -40.85 96.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.335 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.572 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -62.42 -35.19 78.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.952 HD21 HG21 ' A' ' 31' ' ' VAL . 1.8 mt -69.61 -40.73 76.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -64.85 -54.14 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -59.79 -26.44 65.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.817 HD23 ' CG2' ' B' ' 618' ' ' ILE . 1.2 tp -73.96 -54.11 8.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.713 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -67.09 -19.57 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.43 -34.43 75.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.993 HG21 ' HB3' ' A' ' 49' ' ' ALA . 93.0 m -107.27 -9.14 16.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.964 HG21 HG13 ' B' ' 618' ' ' ILE . 5.1 mt -96.41 -53.51 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.618 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 24.8 t -44.69 -28.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.42 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -70.38 -32.91 70.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.34 -48.76 39.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 10.3 t -69.67 -34.19 73.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 10' ' ' LEU . 27.4 mt -67.61 -48.54 66.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -64.19 -28.31 69.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.35 -33.17 67.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.265 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.5 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.9 mt-10 -92.31 -47.66 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.806 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.74 -40.32 66.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -60.65 -44.42 97.87 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -67.67 -28.47 67.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 0.736 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.666 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.0 t80 -75.29 -54.63 6.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -39.32 -36.5 0.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.58 -43.06 81.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.666 HD12 ' HA ' ' A' ' 17' ' ' PHE . 15.2 mt -65.81 -42.66 92.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.274 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.9 ' HA ' HD11 ' A' ' 68' ' ' LEU . 6.6 t -61.91 -50.09 73.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.971 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.14 -45.71 96.0 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.9 -37.24 86.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 0.738 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.749 HD23 HG13 ' B' ' 625' ' ' ILE . 4.4 mt -58.51 -45.52 88.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.635 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 19.5 ttmt -70.46 -37.12 74.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.8 m -56.09 -42.75 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.393 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.59 ' HB2' HD11 ' B' ' 625' ' ' ILE . 59.4 mm-40 -72.42 -44.67 62.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.924 HD13 ' HE3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -56.35 -49.18 78.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.37 -42.74 96.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 50.7 mt-30 -56.52 -43.64 79.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.871 HG21 HD21 ' B' ' 669' ' ' LEU . 19.2 t -68.43 -54.38 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.34 -43.49 16.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.88 -54.23 8.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.973 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.807 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.7 -43.43 65.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.36 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.433 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -56.25 -29.74 61.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.03 -51.23 14.12 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' HG13 ' B' ' 611' ' ' ILE . 2.9 m -64.13 -32.93 74.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.577 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -66.99 -66.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.435 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.9 OUTLIER -51.12 -21.57 2.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.68 -7.72 68.53 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.037 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.555 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 1.6 tm0? -135.64 103.61 5.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 0.745 . . . . 0.0 110.313 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.657 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 62.9 m95 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.558 1.161 . . . . 0.0 107.953 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.55 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.657 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -59.52 -68.77 1.52 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -60.37 -35.72 76.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 0.787 . . . . 0.0 110.359 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.871 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -59.64 -51.65 68.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.756 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -75.46 -60.78 2.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.628 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.2 OUTLIER -40.95 -39.54 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.284 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.524 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -72.56 -46.11 56.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -55.28 -60.19 3.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 109.249 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.756 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -55.57 -36.5 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.088 . . . . 0.0 109.278 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.628 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.1 t -59.88 -52.07 65.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.484 ' HD2' HG12 ' A' ' 55' ' ' VAL . 2.4 mpt_? -66.16 -49.45 67.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.327 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.72 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -57.36 -36.55 71.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.483 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 4.4 mm-40 -60.27 -60.04 4.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -53.92 -32.89 55.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.483 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.1 -29.64 57.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.513 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.55 -58.53 7.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -51.79 -55.62 18.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.622 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.0 OUTLIER -50.03 -34.24 20.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.924 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.566 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -78.05 -36.22 48.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.924 ' HE3' HD13 ' A' ' 28' ' ' ILE . 1.2 mpmm? -72.11 -32.62 67.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.481 ' HG2' ' OG1' ' B' ' 661' ' ' THR . 0.4 OUTLIER -77.46 -25.32 50.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.9 HD11 ' HA ' ' A' ' 21' ' ' SER . 12.2 tp -73.71 -35.76 65.17 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.7 t0 -79.13 -49.35 12.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.503 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 9.8 pt-20 -50.6 -46.76 58.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.503 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 54.7 mt -61.45 -43.69 97.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.8 p -63.92 -26.0 68.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 110.025 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.6 m -90.18 -26.16 20.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.45 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -56.76 -30.92 64.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.855 HG22 ' CG1' ' A' ' 80' ' ' VAL . 5.1 mm -65.07 -50.79 72.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -54.93 -28.35 50.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -78.92 -23.45 44.68 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.54 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -69.99 -19.29 63.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.37 19.42 7.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.855 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.45 ' O ' ' HB3' ' B' ' 614' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -66.01 -55.68 15.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.316 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -66.34 -24.7 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.807 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -54.72 -47.52 73.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.588 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.87 -50.32 72.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.22 39.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.449 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.33 -40.66 64.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.914 ' O ' HG23 ' B' ' 622' ' ' VAL . 27.0 mm -56.04 -42.21 71.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 619' ' ' GLN . . . . . 0.577 ' O ' HG23 ' B' ' 623' ' ' THR . 2.8 mm-40 -59.61 -48.98 79.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -66.87 -38.03 92.65 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.554 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.1 m120 -71.12 -31.4 67.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.914 HG23 ' O ' ' B' ' 618' ' ' ILE . 29.9 t -65.41 -53.98 33.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 623' ' ' THR . . . . . 0.577 HG23 ' O ' ' B' ' 619' ' ' GLN . 81.8 p -59.96 -39.04 84.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.391 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 3.2 m -50.54 -49.04 56.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.749 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.19 -29.61 40.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.0 t-160 -59.15 -49.08 79.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.32 -46.62 15.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.048 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.641 HD23 HG23 ' A' ' 20' ' ' ILE . 3.0 mt -43.62 -54.22 5.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.632 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.36 -43.77 61.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.98 -28.26 67.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -73.96 -46.63 42.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 110.34 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.513 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -70.92 -35.96 65.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.534 1.146 . . . . 0.0 110.957 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.1 tptt -56.69 -33.02 66.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 0.736 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.43 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 15.0 mm-40 -68.64 -24.85 64.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.571 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -87.31 -33.54 19.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.002 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -45.31 -51.19 11.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.339 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -66.74 -25.22 66.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 110.405 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.5 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 3.2 mmmt -80.15 -33.15 38.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.585 HD11 ' N ' ' A' ' 14' ' ' ALA . 1.9 mm? -88.75 -16.85 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.614 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.35 -41.58 13.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.507 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.85 -28.96 62.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.234 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -61.66 -45.61 93.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.973 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.7 m-90 -64.76 -38.44 90.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 108.013 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.73 38.77 0.07 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.459 1.1 . . . . 0.0 111.016 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.507 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 114.59 172.92 17.79 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.606 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 3.0 p -109.85 68.71 0.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 0.0 110.045 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.76 -32.91 0.1 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -51.32 143.82 10.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -49.13 -35.53 16.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.68 -74.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.614 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.3 t80 -51.19 -33.34 27.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -58.43 -54.08 51.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.4 -22.81 39.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.434 1.084 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.973 HG21 ' NE1' ' B' ' 643' ' ' TRP . 31.2 t -80.89 -45.52 21.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.759 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.508 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -50.38 -44.24 54.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.285 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.682 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.42 -36.1 81.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 78.5 mttt -67.82 -31.04 70.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.81 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.3 t-105 -74.85 -54.86 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.003 ' O ' HG22 ' B' ' 663' ' ' THR . 2.7 t0 -64.97 -31.0 72.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.682 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.08 -88.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.622 HG22 ' HG2' ' A' ' 63' ' ' LYS . 69.9 p -49.18 -26.45 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.81 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.35 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.003 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.45 -26.0 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.501 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 51.1 tp10 -66.16 -50.15 64.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.331 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.89 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -78.21 -23.65 47.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -72.86 -50.89 21.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.501 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.1 p30 -64.28 -38.16 90.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.72 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -64.25 -38.44 91.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.871 HD21 HG21 ' A' ' 31' ' ' VAL . 1.4 mt -66.47 -40.16 89.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.403 ' OE1' ' HA ' ' B' ' 670' ' ' GLN . 2.8 mm100 -65.13 -52.82 53.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -59.77 -27.75 66.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.761 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.7 OUTLIER -74.51 -54.12 8.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.324 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.688 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -66.58 -21.81 66.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.6 mtm180 -68.13 -33.42 74.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.871 HG21 ' CB ' ' A' ' 49' ' ' ALA . 89.2 m -106.41 -12.01 15.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.892 HG21 HG13 ' B' ' 618' ' ' ILE . 6.7 mt -95.24 -56.53 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 37.0 p -45.27 -34.64 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 110.009 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -24.33 65.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.499 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.01 -48.55 81.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.459 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -56.28 -51.23 68.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.387 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.65 HD22 ' HB2' ' B' ' 642' ' ' ALA . 85.5 mt -61.82 -56.68 16.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.494 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -53.19 -27.17 20.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.83 -39.78 87.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -98.11 -43.54 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.612 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -53.34 -49.52 66.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.03 -31.69 18.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 8.1 m-20 -80.35 -36.34 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 0.767 . . . . 0.0 109.337 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.744 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.0 t80 -63.38 -51.98 63.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.7 -35.08 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.448 1.092 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.81 -39.78 72.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.166 . . . . 0.0 110.252 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.744 HD12 ' HA ' ' A' ' 17' ' ' PHE . 12.2 mt -69.01 -43.5 81.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.86 ' HA ' HD11 ' A' ' 68' ' ' LEU . 2.6 t -57.52 -55.73 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.984 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -45.96 95.53 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.557 1.16 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.569 ' HB3' HD21 ' B' ' 628' ' ' LEU . 1.7 m-20 -60.47 -35.78 76.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 0.721 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.52 HD23 HG13 ' B' ' 625' ' ' ILE . 3.6 mt -64.22 -44.12 92.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -70.16 -34.7 73.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.404 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.8 m -59.73 -57.28 13.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 110.401 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -58.97 -44.82 91.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.683 HG12 HD21 ' B' ' 665' ' ' LEU . 19.4 mt -53.97 -43.39 57.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -64.2 -39.79 94.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.43 ' O ' ' HB ' ' A' ' 34' ' ' THR . 41.3 mm-40 -54.73 -50.54 68.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.279 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.9 HG21 HD21 ' B' ' 669' ' ' LEU . 38.3 t -64.18 -56.09 18.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.442 ' OE1' ' HB1' ' A' ' 61' ' ' ALA . 36.4 mt-10 -47.85 -36.89 12.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.73 -53.81 5.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.432 HG21 ' O ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.11 -45.59 68.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.705 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.03 -20.41 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.52 -49.58 60.31 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' ' HG3' ' A' ' 41' ' ' GLN . 13.5 m -66.22 -20.99 66.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.705 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -79.87 -70.14 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.48 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.6 OUTLIER -52.43 -22.93 5.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.405 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -89.46 -2.56 76.32 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.967 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.669 ' OE1' HG21 ' B' ' 611' ' ' ILE . 26.6 mt-30 -148.5 110.23 4.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 0.747 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.626 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 64.6 m95 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 107.988 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.626 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.61 -67.48 1.81 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 23.6 p -57.66 -30.8 65.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 0.747 . . . . 0.0 110.374 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.644 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -65.49 -51.46 59.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.06 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -74.14 -51.01 16.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -46.78 -50.89 17.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -57.91 -53.67 55.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.456 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.45 -30.1 51.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 1.06 HG23 ' O ' ' A' ' 50' ' ' ALA . 24.4 t -74.69 -35.12 36.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.1 t -67.37 -55.0 19.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 -55.48 -50.08 70.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.596 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.9 t80 -62.2 -46.37 89.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.506 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 8.6 mm-40 -54.79 -58.07 9.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -55.19 -31.31 61.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.457 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -79.57 -28.6 41.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.707 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -55.79 -49.52 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -63.29 -47.49 82.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.617 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.2 OUTLIER -54.28 -37.55 64.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.54 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -74.97 -35.32 62.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.326 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.651 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -69.94 -31.41 69.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -71.19 -50.77 29.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.404 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -73.19 -27.54 61.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 110.254 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.86 HD11 ' HA ' ' A' ' 21' ' ' SER . 8.7 tp -74.69 -37.87 62.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -76.2 -50.32 14.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -52.05 -46.65 65.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.506 HD12 ' HE3' ' B' ' 658' ' ' TRP . 80.8 mt -62.53 -41.02 90.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -66.54 -25.68 66.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.8 m -91.8 -25.4 19.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.413 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.4 m120 -58.82 -22.82 59.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.612 HG21 ' CB ' ' A' ' 14' ' ' ALA . 9.9 mm -75.17 -51.71 20.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 3.2 mtm180 -52.39 -26.87 13.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -76.95 -26.0 53.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.259 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -68.41 -18.89 64.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.36 19.41 8.89 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.494 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.0 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.669 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -65.27 -41.49 94.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.316 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.79 -19.21 32.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.47 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -54.45 -50.01 68.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.901 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.91 -54.01 51.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.21 -28.77 19.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.57 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -75.21 -34.21 61.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.865 ' O ' HG23 ' B' ' 622' ' ' VAL . 36.1 mm -65.73 -45.9 90.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.438 1.086 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.49 -66.02 0.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.292 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 620' ' ' GLY . . . . . 0.404 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.48 -33.67 33.23 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.539 1.149 . . . . 0.0 110.968 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.683 ' HB3' HG23 ' A' ' 31' ' ' VAL . 35.8 m-20 -76.35 -31.23 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.865 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.5 t -66.93 -55.8 16.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 27.5 p -63.54 -35.48 80.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.387 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.476 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 15.6 m -52.12 -43.09 63.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.52 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -71.13 -33.47 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.102 . . . . 0.0 109.282 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.2 t-160 -62.95 -48.48 78.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.638 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.3 m -75.4 -37.14 60.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.996 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.569 HD21 ' HB3' ' A' ' 23' ' ' ASP . 5.0 mt -57.47 -46.97 83.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.749 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -65.96 -33.75 76.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.31 -33.42 75.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 7.9 mm-40 -77.79 -39.44 43.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.469 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -73.2 -39.22 53.12 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.472 1.107 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.638 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -48.73 -38.46 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.491 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -65.82 -36.63 84.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 110.317 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.545 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.6 OUTLIER -74.34 -19.85 60.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.042 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.5 -52.79 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.47 -29.3 64.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 110.394 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 8.8 mtpp -80.03 -25.26 40.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.592 HD22 HD12 ' A' ' 75' ' ' ILE . 33.9 mt -95.49 -13.68 24.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.621 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.97 -30.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.414 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -64.71 -29.64 70.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.65 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -65.66 -18.93 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 13.7 m-90 -91.2 -38.25 12.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 108.014 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.27 65.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.414 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 77.2 145.88 2.22 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.3 p -79.73 154.86 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 0.757 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 79.36 -5.12 60.99 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.465 1.103 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.46 144.05 42.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 0.747 . . . . 0.0 110.021 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -49.42 -40.32 35.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.24 -75.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.621 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.4 t80 -51.58 -31.25 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.27 -54.65 44.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.78 -22.96 42.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.453 1.096 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 30.4 t -80.22 -43.39 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.539 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -52.7 -44.79 66.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 0.0 110.241 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.778 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.3 OUTLIER -67.25 -30.29 70.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 76.6 mttt -74.12 -27.54 60.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.749 ' NE1' HD23 ' B' ' 629' ' ' LEU . 65.8 t-105 -76.16 -56.79 4.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 108.012 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.052 ' O ' HG22 ' B' ' 663' ' ' THR . 1.9 p30 -64.26 -31.68 72.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.778 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -50.43 -89.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.617 HG22 ' HG2' ' A' ' 63' ' ' LYS . 62.9 p -49.93 -27.05 4.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 110.431 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.739 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.98 -85.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.238 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.052 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -43.23 -29.96 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.366 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.462 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 11.2 tp10 -60.16 -48.09 83.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.707 HD13 ' HA ' ' A' ' 61' ' ' ALA . 1.9 tp -80.65 -33.33 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -60.47 -40.23 90.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.487 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 2.6 p30 -76.53 -38.52 54.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.596 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -65.25 -45.66 83.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.9 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -61.19 -46.97 88.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.46 -52.45 65.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -61.8 -28.66 69.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.824 ' CD1' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.85 -45.09 53.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.73 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -73.67 -16.66 61.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -73.33 -33.17 64.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.644 HG21 ' CB ' ' A' ' 49' ' ' ALA . 52.2 m -104.51 -9.87 18.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.86 HG21 HG13 ' B' ' 618' ' ' ILE . 7.7 mt -96.42 -55.02 6.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.901 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 30.9 t -45.33 -30.73 1.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.513 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -61.26 -23.88 65.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 110.298 179.937 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.482 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.642 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -71.39 -41.75 69.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 10.9 t -75.15 -27.52 59.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 110.353 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.695 HD13 HG23 ' A' ' 75' ' ' ILE . 11.7 mt -74.99 -55.43 5.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.449 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -55.68 -31.79 62.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.433 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -62.16 -35.65 79.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.52 ' O ' ' ND2' ' A' ' 16' ' ' ASN . 0.7 OUTLIER -98.78 -31.61 11.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.601 ' HB2' HD11 ' B' ' 639' ' ' LEU . . . -70.8 -42.55 70.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.8 -34.43 15.14 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.474 1.109 . . . . 0.0 111.032 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ASN . . . . . 0.52 ' ND2' ' O ' ' A' ' 13' ' ' GLU . 7.1 p30 -83.68 -27.0 29.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.756 . . . . 0.0 109.304 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.66 ' HA ' HD12 ' A' ' 20' ' ' ILE . 93.6 t80 -75.82 -55.5 5.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.976 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 5.5 mt-10 -38.01 -32.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' PHE . 2.0 ttt180 -73.54 -40.92 63.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.727 HG23 HD23 ' B' ' 628' ' ' LEU . 16.7 mt -66.94 -41.94 88.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.747 ' HA ' HD11 ' A' ' 68' ' ' LEU . 7.1 t -61.76 -54.65 39.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 0.0 109.97 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -59.04 -41.06 96.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -67.09 -41.22 86.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.704 HD23 HG13 ' B' ' 625' ' ' ILE . 4.1 mt -56.74 -47.65 79.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -67.73 -38.87 84.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -57.79 -45.53 85.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.375 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.511 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 66.2 mm-40 -68.08 -42.72 79.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.594 HG12 HD11 ' B' ' 665' ' ' LEU . 2.8 mt -59.31 -54.34 35.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.123 . . . . 0.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -56.99 -39.89 75.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.508 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -55.32 -48.5 74.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.853 HG21 HD21 ' B' ' 669' ' ' LEU . 9.5 t -63.51 -54.02 37.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -48.64 -43.71 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 110.32 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.89 -54.76 9.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.5 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.01 -44.47 70.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.419 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.597 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -55.18 -22.24 16.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.2 -49.65 24.36 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.558 1.161 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.493 ' HB3' ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -68.52 -36.78 79.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 0.741 . . . . 0.0 109.985 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.597 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.8 OUTLIER -58.97 -70.97 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.429 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -49.74 -34.41 18.93 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.307 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -81.17 2.19 82.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 110.97 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.598 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -145.22 106.63 4.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 0.751 . . . . 0.0 110.318 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.625 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 73.1 m95 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 108.039 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.401 ' HB3' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.625 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -60.02 -68.01 1.88 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.0 p -55.82 -28.81 58.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.433 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.799 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.89 -53.31 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.899 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -72.03 -55.22 7.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.4 OUTLIER -40.19 -55.29 2.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.331 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -61.0 -51.35 69.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.413 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -55.2 -30.07 59.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.899 HG23 ' O ' ' A' ' 50' ' ' ALA . 57.4 t -72.64 -56.42 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 42.9 t -49.96 -54.74 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 mpt_? -54.2 -50.8 66.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.549 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.7 t80 -60.59 -44.57 96.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.498 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 19.1 mt-30 -55.07 -58.54 7.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 48.8 mm-40 -53.9 -34.01 58.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.291 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.606 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -75.51 -29.12 59.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.498 ' HB3' ' O ' ' A' ' 58' ' ' GLN . . . -56.63 -55.67 31.07 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -55.62 -50.77 69.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.0 mmmt -49.83 -40.12 40.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.537 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -73.97 -36.48 64.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.251 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.542 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -70.52 -35.04 72.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -65.72 -55.31 17.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.412 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -68.67 -27.96 66.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.747 HD11 ' HA ' ' A' ' 21' ' ' SER . 8.5 tp -75.39 -46.4 33.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 19.7 t70 -67.81 -50.78 54.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.522 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.6 pt-20 -51.82 -48.22 63.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.63 HG23 ' HH2' ' B' ' 643' ' ' TRP . 46.6 mt -62.9 -51.85 66.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.4 ' O ' ' HG3' ' A' ' 76' ' ' ARG . 29.8 p -60.97 -18.98 60.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 12.3 m -93.51 -32.36 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.358 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -49.83 -54.29 20.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.695 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -54.04 -48.31 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.4 ' HG3' ' O ' ' A' ' 72' ' ' SER . 8.3 mtm180 -51.78 -41.24 61.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.314 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.8 mm-40 -76.45 -18.49 58.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.582 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -64.3 -21.83 66.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.6 19.0 5.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.642 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.1 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.509 0.77 . . . . 0.0 109.289 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.493 ' CG1' ' HB3' ' A' ' 37' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -68.75 -55.7 10.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.93 -15.85 56.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.452 ' O ' HG21 ' A' ' 34' ' ' THR . . . -47.56 -52.57 17.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.535 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.65 -48.35 79.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.47 -30.2 39.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.56 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -75.01 -39.33 61.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.878 ' O ' HG23 ' B' ' 622' ' ' VAL . 50.8 mm -60.64 -44.93 98.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.43 -60.13 3.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.75 -33.11 59.37 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.55 1.156 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.56 ' ND2' ' O ' ' B' ' 617' ' ' ALA . 43.4 m-80 -76.27 -36.7 58.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.878 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.6 t -60.18 -57.1 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.9 p -59.36 -34.61 72.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.511 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -54.71 -51.44 65.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.998 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.704 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -67.46 -30.93 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.9 t-160 -56.26 -52.74 63.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.604 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 627' ' ' SER . . . . . 0.403 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.0 OUTLIER -78.91 -46.6 18.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.011 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.727 HD23 HG23 ' A' ' 20' ' ' ILE . 3.2 mt -42.2 -53.57 4.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.646 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.17 -44.98 61.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 630' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.9 OUTLIER -68.42 -26.92 65.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 109.348 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 631' ' ' GLU . . . . . 0.45 ' C ' HD13 ' A' ' 20' ' ' ILE . 3.2 mm-40 -74.54 -46.65 37.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.516 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.78 -37.22 57.41 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.469 1.106 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -53.63 -34.88 60.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 0.78 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.51 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 10.2 mm-40 -67.06 -26.15 66.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.276 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.589 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -84.07 -34.69 24.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.014 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -43.96 -52.45 6.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.441 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -63.36 -28.28 69.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.519 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 12.5 mttt -76.33 -44.96 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.601 HD11 ' HB2' ' A' ' 14' ' ' ALA . 1.6 mm? -76.0 -16.99 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.621 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.74 -35.94 4.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.506 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -61.39 -29.64 70.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -63.32 -26.22 68.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.955 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.2 m-90 -83.66 -35.92 24.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 107.984 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.99 41.15 0.15 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.506 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 115.84 160.66 12.5 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.549 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 3.8 p -101.03 57.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 0.77 . . . . 0.0 110.018 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . -171.15 -36.56 0.03 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.097 . . . . 0.0 110.997 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.84 146.97 0.7 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.475 0.75 . . . . 0.0 110.045 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -54.11 -33.17 57.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.95 -72.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.621 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 2.9 t80 -51.05 -33.46 25.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 4.0 mt-30 -58.27 -54.53 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.291 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.418 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -56.68 -21.77 37.21 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.955 HG21 ' NE1' ' B' ' 643' ' ' TRP . 24.1 t -81.43 -41.65 19.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.418 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -52.67 -51.1 61.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.471 ' O ' ' N ' ' B' ' 660' ' ' ALA . 12.9 pt20 -65.13 -41.53 94.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.418 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 62.0 mttt -61.81 -31.12 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.68 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 34.6 t-105 -73.41 -53.69 10.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 107.991 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 0.972 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -63.42 -30.91 71.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -52.77 -87.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.409 ' HA ' ' HB3' ' B' ' 664' ' ' GLU . 80.5 p -49.55 -25.02 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.369 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.68 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.21 -83.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 663' ' ' THR . . . . . 0.972 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.66 -27.92 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.606 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 26.8 tp10 -62.44 -49.94 73.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.772 HD13 HD12 ' B' ' 669' ' ' LEU . 2.6 tm? -75.37 -33.5 61.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -64.38 -54.45 32.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -56.5 -51.86 66.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.549 ' HB1' ' HA ' ' A' ' 57' ' ' PHE . . . -50.8 -44.2 58.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.866 HD22 HG22 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -59.43 -42.94 93.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 109.303 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.523 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.9 mt-30 -57.4 -52.63 64.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 671' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 1.8 t30 -70.54 -24.4 62.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.707 HD21 HG22 ' A' ' 54' ' ' VAL . 2.5 tm? -75.75 -46.01 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.751 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.82 -24.65 38.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.3 OUTLIER -64.8 -27.77 69.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 110.322 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.799 HG21 ' CB ' ' A' ' 49' ' ' ALA . 35.7 m -106.48 -10.87 16.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.848 HG21 HG13 ' B' ' 618' ' ' ILE . 8.4 mt -97.59 -54.53 6.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.535 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 30.4 t -41.66 -30.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.048 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.42 ' HG2' ' O ' ' B' ' 675' ' ' THR . 14.7 pt-20 -65.33 -39.33 92.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.543 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.0 109.324 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.631 ' O ' HG13 ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.7 56.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 15.1 t -69.07 -31.27 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.409 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.444 HD21 ' HB3' ' B' ' 641' ' ' ALA . 42.7 mt -70.42 -48.39 56.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.442 ' HA ' ' HB3' ' A' ' 14' ' ' ALA . . . -65.3 -28.41 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -36.34 84.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 68.8 mm-40 -97.91 -34.98 10.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.52 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -59.8 -50.2 74.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.28 -32.17 21.23 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -77.54 -31.01 53.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.632 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.7 t80 -74.03 -55.09 6.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.9 OUTLIER -38.27 -33.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.632 HD12 ' HA ' ' A' ' 17' ' ' PHE . 30.0 mt -57.24 -51.39 69.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.0 m -57.95 -44.94 87.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 109.975 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.65 -59.81 10.09 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 27.9 m-20 -55.13 -38.41 68.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 0.762 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.691 HD23 HG13 ' B' ' 625' ' ' ILE . 4.1 mt -54.87 -45.13 74.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.49 ' CG ' HD23 ' A' ' 68' ' ' LEU . 2.1 mtmm -66.37 -45.49 79.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.494 HG22 HE21 ' A' ' 27' ' ' GLN . 0.9 OUTLIER -52.32 -56.17 16.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.419 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.494 HE21 HG22 ' A' ' 26' ' ' THR . 28.4 mm-40 -53.75 -51.01 64.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.52 HD13 ' HE3' ' A' ' 65' ' ' LYS . 21.2 mt -51.09 -42.24 24.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.76 -41.88 99.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.588 ' HB3' HD22 ' B' ' 621' ' ' ASN . 59.2 mm-40 -54.67 -54.19 44.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 1.007 HG21 HD21 ' B' ' 669' ' ' LEU . 42.0 t -60.14 -57.75 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 -46.44 -41.15 13.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.2 -55.47 5.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.718 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.12 -47.88 68.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.418 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.9 -25.75 12.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.8 -47.9 30.5 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.435 1.085 . . . . 0.0 110.99 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.2 -33.07 73.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 0.0 109.974 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.663 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -66.01 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -50.7 -27.71 7.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.345 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.783 ' C ' HE21 ' A' ' 41' ' ' GLN . . . -88.19 -0.37 82.93 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.783 HE21 ' C ' ' A' ' 40' ' ' GLY . 0.7 OUTLIER -141.24 103.94 4.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.603 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 70.3 m95 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 108.022 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.512 ' HB3' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.3 -0.629 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.603 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -59.4 -68.2 1.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.47 1.106 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 63.2 p -56.5 -28.45 59.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 0.795 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.798 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -71.48 -54.06 11.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.912 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.69 -56.83 5.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.515 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.5 OUTLIER -41.38 -53.46 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.51 -44.59 90.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.415 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -58.75 -31.76 68.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.912 HG23 ' O ' ' A' ' 50' ' ' ALA . 38.1 t -72.22 -55.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 25.4 t -49.34 -54.35 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.0 mtp180 -55.46 -50.0 70.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.583 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -59.84 -44.38 94.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.956 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.468 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 5.6 mt-30 -57.15 -57.51 12.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 110.293 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 mm-40 -51.93 -36.02 47.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.637 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -71.35 -33.4 69.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.616 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.15 -55.06 37.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -49.75 -53.68 23.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.254 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.13 -39.78 21.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.505 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.5 OUTLIER -70.53 -42.44 71.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.52 ' HE3' HD13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -53.65 -40.83 66.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.421 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 14.3 tp60 -67.97 -55.12 13.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.325 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.591 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.2 OUTLIER -58.53 -24.63 61.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.505 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 2.7 tp -72.1 -60.24 2.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.511 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.48 -50.59 72.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.164 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.523 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.5 pt-20 -45.72 -47.58 15.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.591 HD12 ' HG2' ' A' ' 67' ' ' GLU . 54.1 mt -74.72 -52.98 17.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -53.34 -24.81 12.97 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.8 m -91.52 -34.65 14.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.438 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.503 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -50.48 -26.31 4.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.52 HG21 ' CB ' ' A' ' 14' ' ' ALA . 16.0 mm -70.87 -55.73 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 0.0 109.265 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.436 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -55.87 -30.24 61.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.32 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -77.89 -25.31 48.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.529 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.75 -24.27 67.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.81 18.23 6.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.631 HG13 ' O ' ' A' ' 7' ' ' ALA . 2.1 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.479 HG12 HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.3 tt0 -70.92 -47.4 59.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.321 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.34 -22.93 40.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.718 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.04 -51.24 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.833 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -52.73 -54.25 36.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.85 42.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.937 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.513 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -71.46 -37.5 71.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.359 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.989 HG13 HG21 ' B' ' 676' ' ' ILE . 25.3 mm -61.43 -43.08 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -57.08 -59.6 4.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.15 -33.91 61.76 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.664 ' HB3' HG23 ' A' ' 31' ' ' VAL . 19.7 m-20 -75.59 -31.41 59.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.873 HG23 ' O ' ' B' ' 618' ' ' ILE . 38.8 t -67.27 -55.22 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 69.7 p -59.82 -36.87 77.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.382 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.47 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 57.2 m -51.61 -49.0 63.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.691 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -71.5 -29.92 37.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.5 t-160 -59.65 -48.32 82.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.568 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 m -80.66 -45.2 17.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.485 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 2.0 mt -44.14 -56.29 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.591 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -52.18 -44.65 64.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -64.87 -27.77 69.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -74.88 -49.61 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.625 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -68.5 -34.82 80.06 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.64 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.86 -32.35 63.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 0.81 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -71.83 -22.58 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.803 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -89.79 -24.16 21.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.974 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.35 -52.01 64.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.418 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -66.74 -19.87 65.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.401 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 27.1 mtmt -86.82 -33.96 19.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.803 HD22 ' O ' ' B' ' 635' ' ' SER . 0.8 OUTLIER -89.01 -11.27 44.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.698 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.11 -45.16 11.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.444 ' HB3' HD21 ' A' ' 10' ' ' LEU . . . -53.89 -30.63 46.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.598 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.56 -24.15 63.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.976 ' NE1' HG21 ' B' ' 654' ' ' VAL . 20.1 m-90 -92.08 -15.12 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 108.003 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.36 -20.71 3.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 168.81 -179.73 41.46 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.698 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -108.58 68.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.751 . . . . 0.0 110.031 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 169.49 -31.15 0.16 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.56 145.13 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.961 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.01 -36.37 28.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.301 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.01 -71.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.509 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 3.6 t80 -52.22 -34.46 45.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 110.96 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -57.64 -53.71 55.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.401 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -55.99 -25.01 44.69 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.449 1.093 . . . . 0.0 111.039 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.976 HG21 ' NE1' ' B' ' 643' ' ' TRP . 38.5 t -79.11 -47.37 22.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.453 0.737 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.525 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -49.01 -39.43 26.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.741 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.1 mp0 -71.39 -36.68 71.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 33.3 mtmt -67.56 -36.49 81.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.791 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 27.9 t-105 -67.48 -57.28 6.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.133 . . . . 0.0 108.023 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.05 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -64.61 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.741 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.87 -89.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 67.6 p -49.83 -25.81 3.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.791 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.53 -84.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.05 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.99 -28.13 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 110.413 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.637 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.6 tp10 -63.39 -50.92 67.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.273 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.985 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.9 tm? -77.34 -25.01 50.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -70.91 -52.34 20.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 667' ' ' ASN . . . . . . . . . . . . . 24.9 m120 -59.77 -52.63 64.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.583 ' HB1' ' HA ' ' A' ' 57' ' ' PHE . . . -49.89 -46.23 51.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 1.007 HD21 HG21 ' A' ' 31' ' ' VAL . 0.4 OUTLIER -60.42 -38.27 83.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.1 mt-30 -63.66 -52.03 62.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -71.13 -24.9 62.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.705 HD21 HG22 ' A' ' 54' ' ' VAL . 1.5 tm? -73.89 -41.98 61.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.747 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -82.9 -16.51 47.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.5 mmt180 -69.99 -28.56 65.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.798 HG21 ' CB ' ' A' ' 49' ' ' ALA . 31.8 m -105.55 -9.93 17.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.374 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.989 HG21 HG13 ' B' ' 618' ' ' ILE . 10.0 mt -96.52 -52.49 9.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.251 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.525 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 81.0 p -45.48 -29.42 1.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -65.03 -21.78 66.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.833 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.3 -48.38 14.21 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.9 t -66.22 -33.99 77.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.438 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.664 ' HB3' HG21 ' A' ' 80' ' ' VAL . 19.6 mt -69.18 -53.66 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.608 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -60.31 -26.84 66.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -34.44 75.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.263 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.1 mm-40 -98.44 -33.57 10.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.276 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.741 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -61.48 -56.53 19.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.39 -30.95 19.91 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.472 1.108 . . . . 0.0 110.951 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -78.32 -29.37 47.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.642 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.9 t80 -74.83 -56.41 4.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.416 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.16 -34.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.283 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -71.93 -48.64 43.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.642 HD12 ' HA ' ' A' ' 17' ' ' PHE . 31.4 mt -54.22 -50.43 55.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.359 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.503 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 2.0 t -58.09 -49.55 76.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -52.84 -59.81 8.82 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.476 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -55.82 -50.08 71.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.739 HD13 ' HB3' ' B' ' 628' ' ' LEU . 8.1 tp -48.51 -38.14 19.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.744 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -73.64 -36.82 65.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.452 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.0 OUTLIER -57.67 -45.84 85.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.399 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.591 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.0 mp0 -68.8 -50.17 52.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.771 HG21 ' HE2' ' A' ' 65' ' ' LYS . 74.9 mt -51.21 -51.36 23.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.56 -40.34 91.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 43.0 mt-30 -58.22 -48.32 80.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.259 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.939 HG21 HD21 ' B' ' 669' ' ' LEU . 39.1 t -63.92 -54.34 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -47.33 -39.78 15.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.04 -53.09 7.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.981 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.723 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.25 -44.61 68.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.432 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.427 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.88 -30.38 33.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.79 -46.27 31.36 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.426 ' O ' HG13 ' B' ' 611' ' ' ILE . 12.7 m -68.14 -35.98 78.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.646 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -62.58 -64.48 0.91 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.434 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -51.39 -21.74 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -90.19 -1.03 76.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.505 1.128 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.647 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -139.99 99.75 3.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 0.755 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.647 ' CD2' ' O ' ' A' ' 41' ' ' GLN . 55.5 m95 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.008 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.49 ' CB ' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.647 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -74.07 -64.78 2.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.5 p -50.26 -27.13 5.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.361 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.664 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -76.75 -51.5 11.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.937 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -74.09 -59.31 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.097 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.579 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.2 OUTLIER -40.3 -43.08 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.446 ' HB1' ' CZ ' ' A' ' 56' ' ' ARG . . . -68.23 -51.74 41.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.49 -31.04 55.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.937 HG23 ' O ' ' A' ' 50' ' ' ALA . 9.4 t -72.63 -51.69 26.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.3 t -50.97 -54.43 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.446 ' CZ ' ' HB1' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -55.11 -53.26 58.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.355 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.659 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.3 t80 -58.97 -44.88 91.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.993 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.451 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -54.91 -56.82 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 110.302 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -56.11 -28.9 59.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.335 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.484 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.55 -29.17 33.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.598 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -55.94 -39.09 71.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.303 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -71.59 -48.53 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.6 -44.01 46.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.519 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 1.8 mm-40 -70.56 -44.48 67.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.771 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -55.1 -31.07 60.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.466 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 61.9 tp60 -71.98 -55.93 6.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.324 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.409 ' HG2' ' O ' ' B' ' 657' ' ' LYS . 0.3 OUTLIER -62.38 -24.39 67.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.744 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.7 tp -69.87 -59.67 2.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.41 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.88 -53.49 53.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.521 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.7 pt-20 -44.45 -47.11 9.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 110.264 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.56 HG23 ' HH2' ' B' ' 643' ' ' TRP . 80.8 mt -73.29 -41.03 57.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.42 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 1.7 p -60.62 -28.05 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.41 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -92.11 -31.5 15.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.421 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.404 ' HB2' ' HA ' ' A' ' 71' ' ' ILE . 3.1 m-80 -49.92 -29.57 8.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.741 HG21 ' HB2' ' A' ' 14' ' ' ALA . 9.6 mm -74.07 -44.34 50.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -39.4 63.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -75.46 -21.0 58.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.28 -21.95 66.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 105.69 18.94 10.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.664 HG21 ' HB3' ' A' ' 10' ' ' LEU . 4.8 t . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 109.271 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.624 HD12 ' CD ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -68.41 -55.47 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.55 -16.68 59.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.138 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.723 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -52.01 -51.65 55.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.724 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.77 -52.07 63.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.85 -29.87 43.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.997 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.478 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -74.45 -37.41 63.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.924 ' O ' HG23 ' B' ' 622' ' ' VAL . 49.6 mm -62.49 -47.01 95.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -56.0 -65.75 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -52.46 -33.08 39.48 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.48 ' HB3' HG23 ' A' ' 31' ' ' VAL . 36.9 m-20 -76.1 -32.62 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 0.759 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.924 HG23 ' O ' ' B' ' 618' ' ' ILE . 37.3 t -65.69 -55.49 19.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.7 p -58.46 -39.55 80.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.555 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 23.7 m -50.76 -48.16 59.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.044 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.507 HG13 HD12 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.83 -29.99 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.1 t-160 -60.13 -46.11 90.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 5.2 m -81.97 -48.03 11.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.046 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.739 ' HB3' HD13 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -43.03 -53.65 4.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.558 HD11 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -51.52 -43.75 62.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.05 -26.21 66.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -75.02 -45.11 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.4 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.7 -37.21 52.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.118 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.678 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.7 tptt -52.55 -35.99 54.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.5 mt-30 -67.28 -31.93 72.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.291 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.62 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -81.51 -19.39 42.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.012 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -63.03 -52.57 62.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -30.43 66.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 32.0 mtmt -79.13 -22.9 44.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.62 HD12 ' HB3' ' B' ' 635' ' ' SER . 13.5 mt -102.53 -10.19 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.708 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.85 -40.88 10.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 641' ' ' ALA . . . . . . . . . . . . . . . -55.96 -30.68 62.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.544 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -58.36 -22.33 53.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.898 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.2 m-90 -92.51 -16.42 25.8 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.73 -20.45 3.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 167.9 -176.09 42.59 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.432 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 5.2 p -111.98 67.6 0.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 0.771 . . . . 0.0 110.018 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 173.92 -33.03 0.11 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.1 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.01 142.12 12.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.0 tp10 -49.53 -35.44 20.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.5 -71.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.708 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.1 t80 -52.53 -34.59 50.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -56.8 -54.7 43.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.43 -24.8 47.46 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.984 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.898 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.9 t -79.88 -40.5 20.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.483 0.754 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.515 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -57.81 -50.46 73.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 656' ' ' GLN . . . . . . . . . . . . . 16.7 pt20 -65.87 -44.72 84.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.409 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 44.0 mtmt -59.97 -26.7 66.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.678 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 41.1 t-105 -72.47 -54.26 9.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 108.022 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.04 ' O ' HG22 ' B' ' 663' ' ' THR . 0.5 OUTLIER -64.78 -39.17 93.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 660' ' ' ALA . . . . . . . . . . . . . . . -41.89 -85.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.25 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.519 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 39.0 p -52.21 -35.22 48.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 110.418 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.592 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -52.57 -83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.04 HG22 ' O ' ' B' ' 659' ' ' ASP . 1.2 t -43.92 -31.61 0.92 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.59 1.181 . . . . 0.0 110.435 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.7 tp10 -59.24 -48.62 80.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.679 HD21 HG12 ' A' ' 28' ' ' ILE . 4.2 tp -80.03 -30.61 39.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.32 98.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.7 p30 -74.31 -36.4 63.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.659 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -67.62 -43.75 79.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.939 HD21 HG21 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -63.14 -41.82 99.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -66.41 -53.72 32.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.32 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 48.1 t30 -61.32 -28.61 69.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.818 ' CD1' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.7 -46.09 48.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.74 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -72.09 -19.33 61.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.113 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -70.92 -31.16 67.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.664 HG21 ' CB ' ' A' ' 49' ' ' ALA . 32.6 m -106.26 -10.69 16.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.445 1.091 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.846 HG21 HG13 ' B' ' 618' ' ' ILE . 6.2 mt -95.66 -55.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.724 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 36.9 t -43.72 -29.59 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.516 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.39 -29.73 70.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.548 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.499 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.431 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -63.54 -46.64 85.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.438 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -75.64 -47.06 28.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 110.446 179.949 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.795 HD13 HG23 ' A' ' 75' ' ' ILE . 15.6 mt -55.77 -51.56 66.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.544 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -59.98 -28.32 67.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.431 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.23 -34.01 59.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.461 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 4.3 mt-10 -90.81 -56.44 3.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.563 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.17 -35.56 59.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.86 -44.48 81.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.96 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ASN . . . . . 0.461 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.8 p30 -76.52 -30.54 57.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 0.757 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.589 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.8 t80 -67.1 -52.78 37.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 111.053 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.29 -30.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -75.62 -41.07 55.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.337 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.614 HG23 HD23 ' B' ' 628' ' ' LEU . 16.6 mt -67.44 -45.49 85.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' SER . . . . . 1.015 ' HA ' HD11 ' A' ' 68' ' ' LEU . 3.3 t -61.65 -55.1 34.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.026 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.85 -46.46 92.36 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.465 ' OD2' HD21 ' B' ' 628' ' ' LEU . 43.8 t0 -62.98 -36.92 85.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 0.76 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.9 HD11 HD22 ' B' ' 629' ' ' LEU . 4.2 mt -59.33 -53.8 54.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 ttpp -61.68 -37.42 84.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.653 HG22 ' OE1' ' A' ' 27' ' ' GLN . 1.7 m -55.7 -56.52 19.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.376 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.653 ' OE1' HG22 ' A' ' 26' ' ' THR . 5.1 mm100 -55.5 -47.69 75.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.25 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.546 HD11 ' HG ' ' B' ' 665' ' ' LEU . 1.1 mt -52.43 -44.83 44.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -42.78 99.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.42 ' O ' ' HB ' ' A' ' 34' ' ' THR . 32.3 mm-40 -55.62 -50.67 69.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.301 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.877 HG21 HD21 ' B' ' 669' ' ' LEU . 19.8 t -62.02 -56.48 17.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.419 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 19.2 mt-10 -47.53 -40.85 19.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.298 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -55.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.51 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.05 -41.96 65.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.638 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -55.81 -17.96 7.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.43 -59.73 6.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -59.55 -33.98 72.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.638 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -61.72 -71.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.5 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.7 OUTLIER -52.21 -21.36 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 110.35 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.67 0.67 80.36 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.671 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -148.61 113.7 5.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 0.0 110.338 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.671 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 58.6 m95 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 107.999 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.553 ' CB ' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.635 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -72.2 -66.51 2.07 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.534 1.146 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 40.3 p -51.25 -28.23 11.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 0.742 . . . . 0.0 110.403 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.753 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -75.3 -52.81 9.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.805 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -73.43 -58.04 3.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.607 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.5 OUTLIER -39.71 -51.86 2.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.287 -179.938 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -62.71 -48.0 81.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.303 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.459 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.68 -27.96 66.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.16 . . . . 0.0 109.256 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.805 HG23 ' O ' ' A' ' 50' ' ' ALA . 59.9 t -74.2 -39.09 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.4 t -66.01 -53.17 40.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 -55.41 -49.84 71.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.256 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.538 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.2 t80 -62.9 -43.55 98.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 110.984 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.475 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 4.9 mm-40 -57.58 -58.99 5.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.27 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -55.44 -31.71 62.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.123 . . . . 0.0 110.308 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.65 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -77.56 -28.19 51.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.927 ' HB1' ' HZ2' ' A' ' 65' ' ' LYS . . . -56.46 -56.35 22.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -51.77 -51.92 52.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -50.52 -37.49 39.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.531 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.07 -36.47 61.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.927 ' HZ2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.61 -33.1 70.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -68.38 -54.02 20.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.331 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.42 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 0.3 OUTLIER -69.46 -28.89 66.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 1.015 HD11 ' HA ' ' A' ' 21' ' ' SER . 7.1 tp -74.72 -38.73 62.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.343 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -76.64 -49.42 16.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.49 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.2 pt-20 -52.44 -46.49 66.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.546 ' O ' HD12 ' A' ' 75' ' ' ILE . 29.6 mt -64.37 -48.78 83.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.107 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.9 p -59.81 -25.09 64.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.3 m -92.35 -27.34 17.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 110.413 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.4 m-80 -50.99 -55.95 14.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 1.055 HG22 HG11 ' A' ' 80' ' ' VAL . 1.3 mp -59.49 -46.71 92.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -49.66 -40.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.5 mm100 -80.17 -14.88 58.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.358 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.18 -23.88 67.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.63 17.58 6.45 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 1.055 HG11 HG22 ' A' ' 75' ' ' ILE . 1.4 p . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.534 HD13 ' O ' ' B' ' 611' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 55.9 tt0 -64.12 -48.33 76.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.08 -17.17 50.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.495 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -52.87 -52.39 57.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.653 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -53.82 -51.59 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.56 -29.55 26.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.021 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.08 -32.75 61.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.889 HG13 HG21 ' B' ' 676' ' ' ILE . 46.5 mm -68.65 -48.5 71.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -52.04 -65.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.296 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.95 -34.05 37.49 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.602 ' HB3' HG23 ' A' ' 31' ' ' VAL . 16.9 m-20 -75.52 -31.59 60.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.775 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.801 HG22 HD22 ' B' ' 669' ' ' LEU . 25.6 t -66.85 -54.22 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 56.8 p -60.14 -37.87 81.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.435 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 68.4 m -51.77 -49.85 61.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 109.958 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.729 HG13 HD23 ' A' ' 24' ' ' LEU . 0.7 OUTLIER -69.19 -30.0 44.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.4 t-160 -58.51 -49.68 76.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.638 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.37 -46.33 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.614 HD23 HG23 ' A' ' 20' ' ' ILE . 3.1 mt -43.03 -55.15 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.338 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.9 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.62 -44.94 63.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -66.89 -26.95 67.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 631' ' ' GLU . . . . . 0.412 ' C ' HD13 ' A' ' 20' ' ' ILE . 2.6 mt-10 -74.71 -47.32 32.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.311 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.562 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.73 -35.88 66.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.634 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.6 tptt -56.66 -33.68 66.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 0.756 . . . . 0.0 109.34 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -68.99 -20.41 64.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.61 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -91.48 -34.74 14.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.025 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -43.18 -50.91 6.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.421 HG22 ' H ' ' B' ' 637' ' ' THR . 0.1 OUTLIER -65.76 -27.86 68.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.151 . . . . 0.0 110.416 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.506 ' N ' ' O ' ' B' ' 635' ' ' SER . 30.9 mtmt -80.72 -27.99 36.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.61 HD22 ' O ' ' B' ' 635' ' ' SER . 2.1 mm? -93.41 -11.79 31.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.626 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.25 -43.6 15.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.443 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -57.3 -31.09 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -58.92 -21.37 57.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.911 ' NE1' HG21 ' B' ' 654' ' ' VAL . 23.5 m-90 -95.6 4.96 52.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 108.03 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 102.74 8.96 41.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.443 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 136.98 178.28 15.7 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.585 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.3 p -104.78 -19.54 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 0.776 . . . . 0.0 110.01 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.2 21.38 42.59 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.98 133.67 52.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.981 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -50.85 -23.73 3.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -59.28 -70.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.626 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.5 t80 -50.9 -30.22 14.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 110.967 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.437 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 2.6 mt-30 -59.57 -56.59 20.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.468 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -54.67 -23.1 27.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.911 HG21 ' NE1' ' B' ' 643' ' ' TRP . 24.6 t -79.41 -42.54 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.508 0.77 . . . . 0.0 109.315 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.498 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -51.12 -55.05 19.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.621 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.9 pm0 -62.42 -36.59 82.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 21.1 mtmt -65.94 -28.55 69.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.759 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 47.7 t-105 -77.23 -56.28 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 107.996 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.044 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -63.66 -27.78 69.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.621 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.83 -90.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.442 HG23 ' H ' ' B' ' 661' ' ' THR . 44.9 p -50.67 -24.55 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.438 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.759 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.82 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.044 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.1 OUTLIER -45.77 -27.27 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.39 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.65 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 9.2 tp10 -62.94 -49.89 72.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.331 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.878 ' CD1' HD12 ' B' ' 669' ' ' LEU . 2.1 tm? -77.89 -26.7 49.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -69.62 -49.33 54.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' B' ' 663' ' ' THR . 82.3 m-20 -63.44 -50.68 68.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.538 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -51.37 -42.76 61.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.878 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -62.04 -41.73 98.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.525 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.2 mt-30 -61.21 -50.77 71.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -72.67 -25.31 61.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.666 HD21 HG22 ' A' ' 54' ' ' VAL . 1.2 tm? -75.95 -41.4 51.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.664 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -83.01 -16.65 46.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.525 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.0 OUTLIER -70.63 -29.76 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.753 HG21 ' CB ' ' A' ' 49' ' ' ALA . 39.8 m -104.32 -8.12 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.38 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.889 HG21 HG13 ' B' ' 618' ' ' ILE . 7.2 mt -97.84 -52.9 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.653 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 13.1 t -43.6 -30.08 0.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.986 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.427 ' HG2' ' O ' ' B' ' 675' ' ' THR . 13.7 pt-20 -63.69 -31.93 73.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.301 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.621 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.76 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.79 84.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -76.18 -41.35 49.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.397 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.792 HD13 HG23 ' A' ' 75' ' ' ILE . 12.3 mt -58.59 -55.93 28.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.588 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.19 -30.49 64.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -64.62 -35.37 80.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.54 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.1 mp0 -99.14 -36.15 9.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.97 -49.14 77.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.09 -31.19 8.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -85.65 -26.76 25.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 0.785 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.76 ' HA ' HD12 ' A' ' 20' ' ' ILE . 80.9 t80 -74.62 -55.85 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.965 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.5 -38.49 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.132 . . . . 0.0 110.309 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -66.01 -46.51 77.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.284 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.76 HD12 ' HA ' ' A' ' 17' ' ' PHE . 18.1 mt -58.88 -46.33 91.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 17.0 p -57.83 -55.29 36.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.57 -60.22 8.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.754 ' HB3' HD21 ' B' ' 628' ' ' LEU . 20.8 t0 -50.57 -50.79 52.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 0.778 . . . . 0.0 109.286 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.757 HD13 ' HB3' ' B' ' 628' ' ' LEU . 11.4 tp -50.17 -38.33 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.471 ' HD3' HD23 ' A' ' 68' ' ' LEU . 1.2 mmmm -72.15 -46.44 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -52.32 -39.97 61.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 110.401 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 36.3 mm-40 -71.18 -48.48 51.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.949 HG21 ' HE2' ' A' ' 65' ' ' LYS . 78.2 mt -53.85 -46.93 64.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -62.69 -41.8 99.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -55.08 -42.6 73.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.943 HG21 HD21 ' B' ' 669' ' ' LEU . 24.7 t -69.15 -55.1 16.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.4 ' OE1' ' OE1' ' A' ' 58' ' ' GLN . 1.8 mt-10 -45.87 -41.65 11.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.28 -55.26 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.979 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.451 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -53.1 -47.2 68.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.434 ' O ' ' N ' ' A' ' 38' ' ' LEU . . . -52.41 -34.38 47.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.03 -42.97 24.05 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -71.97 -20.87 61.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 0.769 . . . . 0.0 110.042 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.693 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -82.49 -61.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.425 ' CD ' ' O ' ' A' ' 35' ' ' ALA . 1.2 pm0 -52.05 -27.49 13.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.13 -2.44 80.55 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.546 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -136.94 99.82 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 0.799 . . . . 0.0 110.291 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 62.4 m95 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.547 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -65.11 -68.55 1.62 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.544 1.152 . . . . 0.0 110.972 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 44.8 p -58.61 -33.88 70.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 110.408 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.814 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -63.5 -53.76 46.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.722 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -70.14 -53.34 17.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.53 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.4 OUTLIER -46.66 -55.67 7.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.337 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.488 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -59.99 -22.55 62.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 50' ' ' ALA . . . -78.99 -56.19 4.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.722 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -61.78 -39.78 84.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.353 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.538 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.51 -51.78 68.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.538 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 1.1 mtt-85 -63.5 -42.9 98.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.632 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -64.64 -37.41 87.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.41 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.8 mm-40 -61.43 -52.13 65.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.405 ' O ' ' HE2' ' A' ' 63' ' ' LYS . 3.5 mm-40 -59.97 -29.69 68.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.468 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -80.07 -28.92 39.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.52 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -55.46 -43.88 75.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -60.34 -57.47 12.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.424 ' CE ' ' HA ' ' A' ' 60' ' ' ALA . 4.7 mtmt -48.14 -38.61 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.689 ' NE2' HD21 ' B' ' 629' ' ' LEU . 0.3 OUTLIER -74.57 -34.7 62.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.949 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -66.57 -30.49 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.423 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -76.81 -54.24 6.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.473 ' HG3' ' N ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -54.46 -29.94 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.526 HD13 ' OE1' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.04 -57.88 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.531 ' O ' ' N ' ' A' ' 73' ' ' THR . 5.2 t0 -63.77 -51.84 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.517 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.8 pt-20 -45.89 -47.33 16.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.718 ' O ' HD12 ' A' ' 75' ' ' ILE . 15.6 mt -74.95 -53.61 16.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.402 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 7.4 p -53.85 -23.53 12.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.004 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.531 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -92.69 -31.67 15.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -49.45 -54.8 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.247 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.792 HG23 HD13 ' A' ' 10' ' ' LEU . 2.2 mp -59.34 -45.0 93.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.2 mmp_? -52.75 -39.71 62.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.324 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.0 mm100 -78.28 -18.05 55.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.81 -23.85 67.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.13 18.43 6.78 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.026 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.76 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.7 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.524 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.64 -52.38 57.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.318 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.14 -16.21 41.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.469 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -46.24 -52.51 12.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.82 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.51 -49.2 75.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.1 -29.89 46.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.992 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.451 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -75.23 -39.94 59.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.93 HG13 HG21 ' B' ' 676' ' ' ILE . 32.3 mm -61.59 -45.32 98.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -56.58 -62.6 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.48 -34.94 60.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.536 1.147 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.657 ' HB3' HG23 ' A' ' 31' ' ' VAL . 10.5 m120 -74.43 -33.29 62.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 0.783 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.87 HG23 ' O ' ' B' ' 618' ' ' ILE . 23.0 t -65.4 -54.95 22.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 76.3 p -59.21 -37.99 78.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.409 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.523 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.4 OUTLIER -51.93 -47.97 64.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 110.006 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.592 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -71.78 -30.29 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.4 t-160 -60.22 -46.88 88.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.572 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 16.0 m -81.11 -46.93 14.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.757 ' HB3' HD13 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -43.53 -54.55 4.81 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.689 HD21 ' NE2' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -51.74 -44.96 63.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 8.6 t70 -65.84 -29.61 70.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -72.83 -50.67 22.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.524 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -67.01 -36.86 91.55 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.4 tptt -55.37 -34.68 64.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 0.769 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.501 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 6.4 mm-40 -66.35 -25.56 66.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.775 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.05 -33.97 20.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.04 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -44.91 -51.65 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -62.48 -29.05 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.54 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 6.9 mttp -76.99 -40.28 47.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.775 HD22 ' O ' ' B' ' 635' ' ' SER . 1.7 mm? -82.41 -10.5 59.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.593 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -44.67 -45.15 9.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.525 ' HA ' ' HA2' ' B' ' 645' ' ' GLY . . . -58.84 -32.4 69.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -52.23 -21.64 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.942 ' NE1' HG21 ' B' ' 654' ' ' VAL . 27.2 m-90 -101.13 -26.32 13.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 108.004 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 179.53 -71.15 0.07 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.525 ' HA2' ' HA ' ' B' ' 641' ' ' ALA . . . 172.84 52.29 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.593 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 78.4 p 55.09 165.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 0.762 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 50.55 19.45 3.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 26.9 p -103.27 138.3 40.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 109.962 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 5.5 pt-20 -48.22 -43.01 31.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.276 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.3 -62.5 1.67 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.57 ' CD1' ' HA ' ' B' ' 640' ' ' ALA . 6.0 t80 -57.56 -30.77 65.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -60.95 -53.1 61.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 110.286 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.9 -24.4 49.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.942 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.3 t -80.09 -44.36 22.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.452 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -53.29 -46.48 69.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.69 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.1 mp0 -66.45 -35.93 81.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.348 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -68.48 -28.41 67.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.833 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 18.3 t-105 -75.86 -55.35 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 107.987 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.013 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -66.37 -28.54 68.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.59 -89.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.447 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 44.8 p -49.93 -24.17 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.833 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.04 -83.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.013 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.25 -25.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.426 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 5.2 tp10 -65.46 -49.12 70.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 0.0 110.308 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.949 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.42 -25.14 42.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -71.39 -49.42 42.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.516 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -65.06 -39.46 93.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.632 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.97 -38.56 89.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.943 HD21 HG21 ' A' ' 31' ' ' VAL . 1.4 mt -67.32 -46.79 72.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -59.02 -53.27 60.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -59.65 -27.25 66.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.848 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.7 OUTLIER -73.67 -56.56 4.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.633 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -63.45 -17.21 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -71.13 -35.43 71.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.814 HG21 ' HB3' ' A' ' 49' ' ' ALA . 61.0 m -106.45 -9.18 16.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.382 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.93 HG21 HG13 ' B' ' 618' ' ' ILE . 4.5 mt -95.96 -53.73 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.82 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 22.9 t -45.5 -30.52 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.991 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -62.1 -24.04 66.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.345 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.575 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.507 ' O ' HG13 ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 12' ' ' GLN . . . -56.44 -48.54 76.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.608 1.192 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.522 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.18 -55.48 34.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 110.396 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.769 HD22 ' HB2' ' B' ' 642' ' ' ALA . 37.2 mt -59.67 -38.23 80.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.502 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -71.41 -28.24 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -74.4 -31.47 62.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.343 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 5.3 mt-10 -94.96 -49.96 5.32 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.797 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.19 -26.58 17.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -67.08 -49.8 50.86 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.524 1.14 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ASN . . . . . 0.48 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.5 p30 -66.55 -26.54 67.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.75 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.669 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.8 t80 -73.24 -55.08 6.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.63 -33.92 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.45 -42.7 64.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.669 HD12 ' HA ' ' A' ' 17' ' ' PHE . 28.0 mt -61.87 -47.47 93.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 36.3 t -59.9 -43.92 94.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 110.034 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.74 -60.32 7.09 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.734 ' HB3' HD21 ' B' ' 628' ' ' LEU . 44.0 t0 -52.61 -48.51 66.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 0.794 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 1.036 HD23 HD11 ' A' ' 68' ' ' LEU . 11.2 tp -51.84 -50.87 60.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.469 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -61.94 -43.12 99.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.325 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.449 HG22 HE21 ' A' ' 27' ' ' GLN . 1.2 m -52.69 -52.52 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.361 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.449 HE21 HG22 ' A' ' 26' ' ' THR . 22.6 mm-40 -61.45 -43.03 99.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.564 HG12 HD21 ' B' ' 665' ' ' LEU . 64.5 mt -57.12 -37.83 57.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -68.52 -39.91 81.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.435 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 40.9 mm-40 -54.9 -47.68 74.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 0.0 110.268 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.9 HG21 HD21 ' B' ' 669' ' ' LEU . 48.4 t -64.76 -54.25 32.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.426 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 26.6 mt-10 -46.93 -38.88 11.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -53.54 6.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.019 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.438 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.1 m -52.42 -46.8 66.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 110.412 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.456 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.81 -29.97 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.61 -48.25 22.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -66.46 -34.1 77.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.588 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.1 mm? -65.28 -65.4 0.68 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.456 ' CD ' ' O ' ' A' ' 35' ' ' ALA . 1.2 pm0 -52.64 -24.47 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.37 1.64 82.36 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.536 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 3.2 tm0? -143.09 100.09 3.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.548 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 61.6 m95 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -62.54 -67.48 2.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.033 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.5 p -56.87 -29.98 63.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 0.723 . . . . 0.0 110.425 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.773 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -70.2 -51.63 29.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.738 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -69.64 -52.91 21.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.522 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.7 OUTLIER -46.68 -56.44 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.343 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.517 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -59.15 -23.58 62.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.269 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.579 ' HB3' ' O ' ' A' ' 50' ' ' ALA . . . -78.36 -58.12 3.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.738 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -59.33 -40.01 80.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.543 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.94 -51.75 69.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.543 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.2 OUTLIER -61.8 -43.51 98.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.571 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -65.68 -39.23 91.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.969 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.476 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 4.5 mm-40 -57.99 -59.08 5.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 44.4 mm-40 -54.04 -33.35 57.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.538 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.96 -28.91 43.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.81 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.5 -48.67 76.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -61.99 -48.85 78.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.362 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.505 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.1 OUTLIER -50.01 -36.53 28.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.486 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.8 OUTLIER -74.22 -43.74 55.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.238 -179.946 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.81 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.87 -37.75 74.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.404 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 6.8 tp60 -66.62 -54.34 24.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.426 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -62.63 -25.28 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 1.036 HD11 HD23 ' A' ' 24' ' ' LEU . 12.3 mt -70.88 -54.14 12.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.474 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -66.75 -51.54 54.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.7 pt-20 -46.62 -46.48 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.589 HG23 ' CH2' ' B' ' 643' ' ' TRP . 78.3 mt -71.93 -45.03 66.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.8 p -60.54 -25.31 66.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.474 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.23 -29.2 17.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.391 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.462 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.2 m-80 -52.77 -26.97 15.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.797 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.7 mm -72.9 -45.84 54.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.418 ' N ' ' CD ' ' A' ' 76' ' ' ARG . 1.2 mpt_? -56.02 -38.75 70.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.318 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -76.4 -21.58 55.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.555 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -64.15 -19.93 65.64 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 109.85 18.36 8.95 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.565 HG21 ' CB ' ' A' ' 10' ' ' LEU . 2.6 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.51 0.77 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.48 HG12 HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -70.8 -57.91 4.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -78.92 -17.23 55.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.441 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -45.73 -49.67 14.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.6 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.52 -51.1 70.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -30.65 36.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.97 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.13 -39.65 65.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.854 ' O ' HG23 ' B' ' 622' ' ' VAL . 23.9 mm -59.71 -44.52 93.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -56.48 -57.95 10.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -57.67 -37.96 85.77 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.507 1.129 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.661 ' HB3' HG23 ' A' ' 31' ' ' VAL . 24.1 m120 -71.99 -33.61 68.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 0.76 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.854 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.7 t -64.25 -53.64 40.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 65.9 p -61.59 -38.25 86.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.448 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 0.4 OUTLIER -50.59 -48.31 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.95 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.549 HG13 HD12 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -70.36 -29.79 40.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.1 t-160 -60.76 -46.82 88.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.596 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.2 m -81.27 -47.88 12.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.965 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.911 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.6 mt -43.13 -54.33 4.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.618 HD11 ' HB2' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -53.0 -45.49 67.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.98 -26.28 68.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -75.6 -49.8 17.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.501 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -68.4 -35.83 82.84 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.8 tptt -56.51 -32.41 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -70.77 -22.79 62.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.699 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.4 OUTLIER -90.7 -30.21 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.964 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -48.82 -51.36 29.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -21.74 65.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.413 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 33.2 mtmt -84.57 -29.26 26.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.699 HD22 ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.27 -14.92 24.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.757 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.83 -36.89 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.531 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -61.72 -28.99 69.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.769 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -61.38 -40.26 93.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.938 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.0 m-90 -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 108.007 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 118.66 60.9 0.28 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.21 151.1 27.77 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.476 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 6.2 p -89.95 -16.77 29.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.518 0.775 . . . . 0.0 109.96 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -98.68 19.52 54.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -103.15 139.62 38.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 0.764 . . . . 0.0 110.006 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.05 -32.41 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.757 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 6.8 t80 -50.26 -35.27 26.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -56.55 -54.13 49.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.68 -23.58 44.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.448 1.093 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.938 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.2 t -80.19 -46.66 21.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 0.774 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.504 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -49.58 -41.24 41.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.306 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.754 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.3 mp0 -70.02 -35.6 74.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.266 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -69.47 -31.64 70.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.656 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 32.1 t-105 -72.81 -54.36 9.05 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.046 ' O ' HG22 ' B' ' 663' ' ' THR . 0.8 OUTLIER -67.97 -27.87 66.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.754 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.94 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.505 HG22 ' HG2' ' A' ' 63' ' ' LYS . 49.4 p -49.45 -31.04 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.656 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.93 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.046 HG22 ' O ' ' B' ' 659' ' ' ASP . 1.4 t -43.54 -33.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.406 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.538 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 9.3 tp10 -57.18 -48.87 77.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 110.302 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.752 HD13 ' HA ' ' A' ' 61' ' ' ALA . 3.9 tp -78.8 -29.61 44.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -62.57 -40.01 95.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.494 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.9 p30 -76.39 -36.22 58.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.571 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -67.48 -44.39 78.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.9 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -62.13 -45.91 91.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -61.14 -53.84 51.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 3.2 t30 -59.98 -29.88 68.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.776 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -73.48 -42.32 62.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.667 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -77.14 -16.91 58.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.6 mtt180 -72.92 -31.12 64.42 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.319 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.773 HG21 ' HB3' ' A' ' 49' ' ' ALA . 99.7 m -105.94 -8.71 17.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.378 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.81 HG21 HG13 ' B' ' 618' ' ' ILE . 17.5 mt -98.52 -54.05 7.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.6 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 45.2 t -44.66 -29.79 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.429 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 15.9 pt-20 -61.29 -26.93 68.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.465 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.436 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.57 -47.42 69.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.468 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -70.34 -49.42 49.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.395 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.764 HD22 ' HB2' ' B' ' 642' ' ' ALA . 77.5 mt -57.37 -40.61 78.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.436 ' CB ' ' O ' ' A' ' 7' ' ' ALA . . . -68.95 -30.96 69.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 tm0? -74.77 -30.06 61.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.465 ' OE1' ' NZ ' ' B' ' 638' ' ' LYS . 8.7 mm-40 -92.9 -46.8 7.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.294 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.641 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.77 -48.96 69.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.26 -31.99 50.62 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 111.032 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -82.79 -26.94 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.576 ' O ' ' N ' ' A' ' 20' ' ' ILE . 93.1 t80 -72.96 -55.2 6.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -39.0 -35.22 0.19 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.96 -42.1 81.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.27 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.576 ' N ' ' O ' ' A' ' 17' ' ' PHE . 29.3 mt -65.7 -46.29 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 33.3 p -59.73 -50.82 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.033 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.56 -56.95 21.48 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.593 ' O ' ' NE2' ' A' ' 27' ' ' GLN . 8.9 m-20 -52.97 -50.27 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.276 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.883 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.7 tp -52.14 -38.44 57.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.412 ' HA ' ' HZ1' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -73.5 -35.07 65.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.522 ' CG2' HE22 ' A' ' 27' ' ' GLN . 1.3 m -60.45 -44.08 96.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.593 ' NE2' ' O ' ' A' ' 23' ' ' ASP . 0.4 OUTLIER -69.04 -49.59 56.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 36.2 mt -52.44 -49.45 43.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.93 -41.73 92.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.572 1.17 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.4 ' NE2' ' OE1' ' A' ' 27' ' ' GLN . 10.1 mt-30 -56.36 -42.31 77.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.889 HG21 HD21 ' B' ' 669' ' ' LEU . 28.7 t -67.94 -55.35 17.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -46.26 -37.19 6.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 3.6 t -80.82 -54.51 5.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.496 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -53.19 -42.96 66.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 110.406 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.427 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.03 -26.22 10.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -51.97 -53.5 29.96 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.499 1.125 . . . . 0.0 111.009 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 16.9 m -60.4 -27.01 67.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 0.0 110.016 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.61 HD13 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -74.37 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.501 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 1.0 OUTLIER -53.67 -17.1 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.84 2.97 87.84 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.507 1.13 . . . . 0.0 111.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.769 ' HB3' HD12 ' B' ' 611' ' ' ILE . 9.7 tt0 -158.74 116.12 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 0.765 . . . . 0.0 110.267 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.594 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 45.8 m95 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.151 . . . . 0.0 107.979 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -63.09 -68.46 1.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.444 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 67.5 p -52.26 -29.04 21.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.768 . . . . 0.0 110.385 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.788 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -71.01 -49.89 40.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.722 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.57 -59.81 2.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.56 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER -40.77 -37.7 0.8 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.475 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.2 -45.46 33.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.46 -59.52 4.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.722 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -57.03 -39.62 67.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.6 t -56.85 -52.28 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -50.68 65.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.705 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.26 -36.11 65.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.476 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.4 mm-40 -60.53 -57.55 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.509 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 5.0 mm-40 -55.75 -26.63 46.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.463 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.98 -28.28 29.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.351 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.44 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.07 -59.92 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.249 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.704 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.17 -45.52 61.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 5.2 mmmt -51.57 -39.27 57.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 109.335 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.434 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.3 mt-30 -74.09 -40.51 62.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.427 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -56.68 -43.09 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -66.28 -54.72 21.53 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.277 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.598 ' OE2' HD11 ' A' ' 71' ' ' ILE . 2.5 mm-40 -56.8 -29.08 62.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.66 HD21 HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -70.99 -56.63 5.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' THR . 2.6 t0 -63.51 -52.78 59.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.086 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -47.76 -47.86 30.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.598 HD11 ' OE2' ' A' ' 67' ' ' GLU . 77.7 mt -70.22 -43.85 78.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.81 -27.03 67.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.958 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.91 -31.33 15.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -51.26 -34.29 32.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.799 HG22 ' CG1' ' A' ' 80' ' ' VAL . 13.0 mm -63.39 -51.95 64.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mtm180 -52.87 -26.15 13.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -81.96 -23.84 35.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.274 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.663 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -66.52 -20.32 66.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.3 12.49 10.78 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.799 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.769 HD12 ' HB3' ' A' ' 41' ' ' GLN . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -57.83 -33.39 68.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.232 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.06 -24.33 30.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.352 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -54.07 -51.13 65.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.343 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.588 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.83 -49.74 75.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.48 -30.08 39.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 110.005 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.496 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.21 -40.05 62.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.868 ' O ' HG23 ' B' ' 622' ' ' VAL . 17.9 mm -60.05 -43.95 93.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -54.92 -58.36 7.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.42 -40.69 94.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.475 1.109 . . . . 0.0 110.952 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.623 ' HB3' HG23 ' A' ' 31' ' ' VAL . 51.2 m-80 -67.87 -35.98 79.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 0.782 . . . . 0.0 109.273 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.868 HG23 ' O ' ' B' ' 618' ' ' ILE . 27.8 t -60.72 -53.88 42.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.338 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 66.9 p -61.47 -37.73 84.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.418 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.486 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -51.83 -48.35 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.994 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.697 HD13 HD11 ' B' ' 669' ' ' LEU . 1.1 mp -71.28 -29.98 38.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.2 t-160 -60.75 -47.06 87.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 4.0 m -80.8 -48.17 12.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.3 mt -42.7 -55.12 3.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.555 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -52.38 -45.98 66.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.282 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.62 -26.47 67.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -74.99 -46.58 34.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.482 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.47 -36.41 59.1 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.512 1.132 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.664 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 4.0 tptt -56.97 -32.63 66.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.456 ' O ' ' HD3' ' B' ' 638' ' ' LYS . 2.9 mm100 -71.75 -19.53 62.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.705 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -94.09 -26.6 16.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.988 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.2 mm? -53.46 -36.53 61.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.413 HG23 ' O ' ' B' ' 634' ' ' GLN . 0.4 OUTLIER -73.88 -64.87 0.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.406 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.584 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 4.6 pttt -55.35 -18.31 6.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.705 HD12 ' HB3' ' B' ' 635' ' ' SER . 78.8 mt -99.92 -20.66 16.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.585 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.05 -40.93 15.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.477 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -54.06 -30.93 50.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.764 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -62.39 -19.87 63.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.934 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.8 m-90 -93.89 8.3 41.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 108.011 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 87.13 53.97 2.7 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.477 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 103.6 163.49 25.23 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.5 p -103.12 -8.57 20.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.951 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -106.88 13.14 41.66 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -95.9 143.99 26.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.747 . . . . 0.0 110.009 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -56.04 -31.71 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.01 -70.24 0.09 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.1 t80 -51.46 -37.41 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.989 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -56.99 -53.44 57.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.42 -25.27 40.9 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.12 . . . . 0.0 111.019 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.934 HG21 ' NE1' ' B' ' 643' ' ' TRP . 38.7 t -79.83 -46.38 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.545 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.82 -45.59 50.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.679 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.87 -39.27 93.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.406 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 56.4 mtmt -67.32 -31.53 71.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.777 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 22.2 t-105 -74.43 -54.86 6.74 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.016 ' O ' HG22 ' B' ' 663' ' ' THR . 25.5 t0 -65.45 -28.76 69.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.679 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -55.97 -87.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.437 ' H ' HG23 ' B' ' 661' ' ' THR . 55.1 p -49.94 -26.57 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.428 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.777 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.96 -85.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.016 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.97 -26.97 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.426 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.496 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 8.9 tp10 -65.02 -48.79 72.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.919 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -79.28 -26.53 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -69.65 -49.59 52.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.8 p30 -66.03 -40.59 91.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.705 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -62.14 -35.5 78.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.889 HD21 HG21 ' A' ' 31' ' ' VAL . 1.8 mt -69.85 -39.8 76.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -67.08 -52.06 46.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.7 t30 -61.89 -27.49 68.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.694 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -75.78 -50.75 14.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.638 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -69.94 -18.13 63.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -70.77 -32.22 69.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.788 HG21 ' HB3' ' A' ' 49' ' ' ALA . 30.5 m -107.18 -9.14 16.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.375 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.856 HG21 HG13 ' B' ' 618' ' ' ILE . 8.0 mt -97.92 -55.58 5.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.588 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 25.3 t -42.47 -30.56 0.35 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.433 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 18.8 pt-20 -64.54 -34.21 77.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.336 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.578 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.57 76.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.35 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.402 ' O ' ' HG2' ' A' ' 13' ' ' GLU . 6.7 t -65.73 -35.92 82.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.423 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.486 HD22 ' HB2' ' B' ' 642' ' ' ALA . 23.7 mt -65.73 -55.49 17.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.48 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.84 -35.73 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.97 -39.51 94.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 24.5 mm-40 -87.36 -33.11 19.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 110.253 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.471 ' CA ' HD11 ' B' ' 639' ' ' LEU . . . -68.19 -50.29 55.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.49 -30.07 12.24 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.572 1.17 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -79.21 -30.54 43.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 0.72 . . . . 0.0 109.354 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.663 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.7 t80 -75.71 -54.74 6.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -38.47 -39.96 0.51 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.519 1.137 . . . . 0.0 110.337 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.25 -42.19 96.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.663 HD12 ' HA ' ' A' ' 17' ' ' PHE . 27.3 mt -64.03 -48.4 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.9 p -53.07 -44.38 67.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.12 -55.99 20.78 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.507 ' HB3' HD21 ' B' ' 628' ' ' LEU . 5.2 t0 -54.33 -40.05 67.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.806 HD23 HG13 ' B' ' 625' ' ' ILE . 5.3 mt -59.08 -41.93 89.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.329 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.55 ' HA ' ' NZ ' ' A' ' 65' ' ' LYS . 5.7 ttpp -73.38 -38.25 65.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.2 m -58.59 -44.82 89.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.389 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.517 ' HB2' HD11 ' B' ' 625' ' ' ILE . 64.0 mm-40 -68.76 -50.3 51.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.605 HD13 ' HZ2' ' A' ' 65' ' ' LYS . 1.9 mt -53.06 -46.44 54.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -61.29 -41.25 96.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.42 ' O ' ' HB ' ' A' ' 34' ' ' THR . 42.6 mt-30 -57.84 -44.42 86.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.942 HG21 HD21 ' B' ' 669' ' ' LEU . 22.7 t -67.51 -55.03 18.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.346 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.68 -43.48 17.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.266 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.8 -53.87 9.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.054 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.686 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.3 -47.41 69.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.44 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.54 -31.58 36.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.507 ' HA2' ' NE2' ' A' ' 39' ' ' GLN . . . -47.33 -43.31 19.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.424 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.4 m -71.83 -31.13 66.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.75 . . . . 0.0 109.969 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.597 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.1 mm? -69.02 -62.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.507 ' NE2' ' HA2' ' A' ' 36' ' ' GLY . 1.0 OUTLIER -50.47 -32.01 16.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.6 2.01 88.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 110.953 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.581 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -141.48 100.38 3.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.581 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.6 m95 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 107.979 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.575 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -64.12 -67.92 1.86 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.548 1.155 . . . . 0.0 111.002 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 p -58.27 -30.22 66.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 0.783 . . . . 0.0 110.422 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.774 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -66.99 -50.23 62.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.057 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.42 -53.05 15.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -43.92 -55.64 4.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.521 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -57.86 -47.12 83.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.533 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.41 -33.11 70.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 1.057 HG23 ' O ' ' A' ' 50' ' ' ALA . 8.3 t -78.79 -42.85 25.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.521 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.81 -47.22 93.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.45 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 6.2 mtm-85 -63.97 -44.58 92.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 0.0 110.275 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.654 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.7 OUTLIER -66.49 -40.93 89.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.568 1.168 . . . . 0.0 110.967 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.485 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -59.46 -56.87 16.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.0 mm-40 -57.21 -28.77 63.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.485 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.51 -29.99 46.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.464 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -57.26 -56.57 20.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 109.249 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.765 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -48.9 -49.75 38.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.947 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.5 mmmt -52.26 -36.64 53.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.469 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 2.8 mm-40 -73.65 -44.63 56.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.605 ' HZ2' HD13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.84 -40.41 69.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -66.42 -54.25 26.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.288 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.411 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 31.8 mm-40 -60.61 -25.47 66.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.33 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.469 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.39 -60.2 2.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -62.11 -53.82 50.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.53 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -44.59 -47.67 10.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.306 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.53 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 87.1 mt -70.8 -48.03 59.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.424 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.49 -26.32 63.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.01 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.48 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.63 -28.85 17.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -56.71 -22.71 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.545 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 8.7 mm -73.99 -55.26 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtm180 -50.83 -25.35 4.37 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -77.13 -28.52 54.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 110.302 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.469 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.58 -23.11 67.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.01 18.39 6.38 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.509 HG21 HG22 ' A' ' 75' ' ' ILE . 2.1 t . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.76 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.442 HG12 HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 -69.0 -56.86 6.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.319 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.49 -15.63 59.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.686 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -53.21 -51.34 62.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.596 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.77 -51.21 66.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.285 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.5 -33.82 55.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -69.89 -36.94 75.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.922 ' O ' HG23 ' B' ' 622' ' ' VAL . 45.9 mm -62.16 -44.71 99.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.19 -63.23 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.25 -32.83 51.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.505 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.5 m120 -76.79 -33.7 58.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.922 HG23 ' O ' ' B' ' 618' ' ' ILE . 26.4 t -64.32 -55.83 19.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 71.7 p -58.46 -36.71 74.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.392 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.6 m -53.6 -50.77 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.99 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.806 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -68.63 -30.98 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.3 t-160 -57.78 -51.77 68.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.571 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -78.84 -45.64 20.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.984 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.507 HD21 ' HB3' ' A' ' 23' ' ' ASP . 4.7 mt -43.44 -55.51 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.691 HD22 HD11 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -51.01 -44.19 60.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -66.75 -28.75 68.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -74.53 -43.56 55.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.309 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.593 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -72.19 -36.71 59.99 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.644 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -55.56 -34.09 64.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.487 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 53.4 mt-30 -66.51 -25.4 66.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.329 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.562 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -85.2 -37.15 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.982 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.0 OUTLIER -43.65 -50.82 7.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.445 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -64.91 -29.01 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 110.393 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.487 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.3 mttp -76.86 -37.11 56.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.595 ' O ' ' HB3' ' B' ' 642' ' ' ALA . 1.5 mm? -86.72 -12.91 46.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.679 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.48 -41.74 6.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 641' ' ' ALA . . . . . . . . . . . . . . . -62.3 -31.31 71.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.595 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -52.97 -39.13 62.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 1.013 ' NE1' HG21 ' B' ' 654' ' ' VAL . 22.0 m-90 -77.01 -24.0 52.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 107.989 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 154.95 -50.1 0.48 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . -171.68 167.59 40.65 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.414 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 6.8 p -88.62 77.61 7.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.044 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 160.41 -25.74 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 111.014 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.38 142.52 56.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.7 -33.38 15.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.49 -75.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.679 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.4 t80 -50.2 -33.01 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -58.0 -54.34 47.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.351 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.6 -23.82 37.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.147 . . . . 0.0 111.014 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 1.013 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.1 t -80.45 -40.56 19.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.441 0.73 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.511 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -56.56 -49.92 73.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' B' ' 660' ' ' ALA . 15.3 pt20 -65.52 -42.73 91.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 24.2 mtmt -62.54 -28.3 69.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.725 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 25.4 t-105 -73.86 -55.23 6.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 108.029 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.048 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.43 -26.88 68.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -54.06 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.422 ' H ' HG23 ' B' ' 661' ' ' THR . 55.0 p -50.76 -24.69 3.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.417 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.725 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.71 -82.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.048 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.98 -26.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 110.371 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.526 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 43.5 tp10 -65.15 -49.4 70.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.933 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.66 -22.79 46.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -73.42 -50.63 20.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.526 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.6 p30 -64.86 -38.78 92.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.654 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -63.04 -38.62 91.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.942 HD21 HG21 ' A' ' 31' ' ' VAL . 1.5 mt -66.61 -44.79 81.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -62.13 -53.42 55.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -60.78 -31.32 70.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.866 HD12 HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.05 -46.42 51.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.724 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -72.36 -18.41 61.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -72.85 -30.94 64.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.774 HG21 ' CB ' ' A' ' 49' ' ' ALA . 65.7 m -106.29 -10.16 16.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 0.0 110.416 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.919 HG21 HG13 ' B' ' 618' ' ' ILE . 7.1 mt -95.59 -53.44 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.596 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 91.7 p -44.61 -29.55 0.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.005 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.524 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -66.16 -28.59 68.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.528 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.88 -43.07 76.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -77.49 -50.73 12.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.639 HD13 HG23 ' A' ' 75' ' ' ILE . 17.4 mt -53.58 -48.88 68.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.241 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.546 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -68.03 -27.7 66.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -72.17 -37.04 69.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 9' ' ' THR . 51.1 mm-40 -93.9 -47.0 6.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.575 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.84 -48.88 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.15 -31.46 8.52 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.517 1.136 . . . . 0.0 111.03 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -85.17 -30.16 24.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.614 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.3 t80 -73.6 -54.81 7.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -39.34 -36.01 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 110.355 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.63 -43.64 68.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.614 HD12 ' HA ' ' A' ' 17' ' ' PHE . 58.9 mt -56.84 -55.95 17.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.703 ' OG ' HD22 ' A' ' 68' ' ' LEU . 2.4 t -55.89 -44.84 78.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.02 -50.74 61.92 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.496 ' CB ' HD21 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -66.9 -33.63 76.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.885 HD23 HD11 ' A' ' 68' ' ' LEU . 18.0 tp -62.16 -40.03 94.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 21' ' ' SER . 2.0 mtmm -71.04 -42.37 69.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -55.71 -47.64 76.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.458 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 70.9 mm-40 -66.45 -45.01 81.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.522 HG21 ' HE2' ' A' ' 65' ' ' LYS . 51.7 mt -56.24 -56.41 13.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -54.93 -39.59 69.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.522 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.1 -46.91 72.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 1.037 HG21 HD21 ' B' ' 669' ' ' LEU . 13.4 t -64.81 -46.86 90.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -53.2 -40.26 64.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -53.84 6.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.018 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.587 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -55.03 -48.17 73.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 110.365 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.656 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -59.13 -15.91 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.4 ' C ' ' OE1' ' A' ' 39' ' ' GLN . . . -66.25 -14.61 62.03 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.525 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.45 ' O ' HD12 ' B' ' 611' ' ' ILE . 0.4 OUTLIER -102.67 -11.3 18.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 0.763 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.776 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -83.15 -75.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.324 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.524 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -48.06 -15.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.497 ' N ' ' CD ' ' A' ' 39' ' ' GLN . . . -86.19 2.78 87.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.461 1.101 . . . . 0.0 111.057 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.706 ' HB3' HD12 ' B' ' 611' ' ' ILE . 9.8 tt0 -158.77 114.91 2.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 0.784 . . . . 0.0 110.33 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.622 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 85.3 m95 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 107.988 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.622 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -73.02 -69.25 1.42 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.972 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.537 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -54.68 -28.95 51.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 0.771 . . . . 0.0 110.43 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 1.057 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -70.34 -46.46 64.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.05 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.43 -56.92 4.13 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.494 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -46.93 -40.11 13.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -74.79 -35.76 62.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.478 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -69.66 -32.12 70.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 1.05 HG23 ' O ' ' A' ' 50' ' ' ALA . 3.6 t -71.65 -39.42 69.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.438 HG21 HE22 ' A' ' 51' ' ' GLN . 28.3 t -65.65 -55.69 18.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -54.38 -50.2 68.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.562 ' CE2' HG12 ' A' ' 31' ' ' VAL . 3.0 t80 -59.89 -50.89 71.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 6.6 mm-40 -50.95 -57.68 7.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -53.22 -34.43 57.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.47 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -74.52 -32.44 62.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.629 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.76 -46.83 83.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -61.46 -53.63 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.4 mmmt -50.86 -42.29 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.401 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.0 OUTLIER -71.08 -34.58 71.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.526 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -64.08 -31.79 73.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 11.6 tp60 -74.83 -53.54 8.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.27 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.595 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -63.92 -27.78 69.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.275 -179.953 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.885 HD11 HD23 ' A' ' 24' ' ' LEU . 10.9 mt -66.28 -44.07 84.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.2 t0 -79.78 -45.52 18.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.537 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 4.7 pt-20 -46.73 -40.02 12.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.63 ' O ' HD12 ' A' ' 75' ' ' ILE . 3.9 mt -80.85 -53.26 12.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.265 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.9 p -54.37 -23.03 13.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.9 m -92.8 -30.89 15.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.387 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -50.13 -56.03 12.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.712 HG22 ' CG1' ' A' ' 80' ' ' VAL . 2.2 mp -58.85 -47.44 89.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.97 -41.96 59.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -79.95 -17.78 52.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.21 -22.96 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 116.28 18.9 5.67 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.712 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.706 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -57.96 -39.09 77.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.62 -16.86 35.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.487 ' O ' HG21 ' A' ' 34' ' ' THR . . . -58.05 -51.74 68.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.435 1.084 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.733 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.74 -50.83 67.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -32.06 43.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.587 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -72.2 -41.61 66.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.891 ' O ' HG23 ' B' ' 622' ' ' VAL . 49.6 mm -58.54 -42.97 86.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -58.23 -56.35 23.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.32 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -60.27 -37.18 92.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.444 1.09 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.672 ' HB3' HG23 ' A' ' 31' ' ' VAL . 61.2 m-80 -72.57 -33.59 66.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.891 HG23 ' O ' ' B' ' 618' ' ' ILE . 17.4 t -61.06 -54.88 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.5 p -61.12 -38.18 85.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.719 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.1 OUTLIER -51.41 -47.05 63.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.024 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.849 HD13 HD11 ' B' ' 669' ' ' LEU . 1.0 OUTLIER -73.6 -33.28 38.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 9.6 t-160 -58.79 -46.03 88.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 t -80.93 -48.73 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.837 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.2 mt -42.89 -54.59 4.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.5 HD23 HD11 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -52.6 -43.49 65.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -68.2 -28.52 67.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 631' ' ' GLU . . . . . 0.495 ' C ' HD13 ' A' ' 20' ' ' ILE . 11.9 mm-40 -73.89 -44.16 56.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.486 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -73.55 -36.18 54.59 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.631 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -57.05 -32.32 66.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 0.736 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.0 mm-40 -70.99 -22.59 62.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.728 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -92.98 -31.05 15.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 110.036 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -45.6 -51.92 11.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.438 1.086 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.432 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -67.85 -22.99 65.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.439 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' B' ' 635' ' ' SER . 22.5 mtmt -82.96 -28.94 29.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.728 HD22 ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.52 -12.04 28.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.687 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.32 -46.14 12.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.446 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -52.79 -31.05 36.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.601 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.34 -21.57 60.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.964 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.3 m-90 -93.23 -2.88 54.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 107.966 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 112.24 6.54 23.89 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.446 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.24 179.32 18.37 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.519 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 21.8 p -107.39 -12.24 15.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.93 25.16 26.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -111.75 137.89 49.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 0.794 . . . . 0.0 110.032 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -52.2 -29.14 21.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.15 -69.7 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.687 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 7.0 t80 -52.08 -33.83 41.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -57.02 -53.62 55.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 110.348 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.408 ' O ' ' CD ' ' B' ' 657' ' ' LYS . . . -56.74 -23.7 45.49 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.964 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.7 t -80.95 -42.64 20.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.54 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.34 -52.12 60.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.473 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 13.9 pt20 -62.28 -39.4 92.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.408 ' CD ' ' O ' ' B' ' 653' ' ' GLY . 49.0 mttt -64.53 -28.04 69.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.812 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 41.1 t-105 -76.04 -54.53 6.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 108.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.032 ' O ' HG22 ' B' ' 663' ' ' THR . 9.7 t70 -65.13 -28.37 69.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.473 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.55 -90.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.436 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 77.0 p -49.89 -25.52 3.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.359 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.812 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.71 -83.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.032 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.01 -27.61 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.368 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.492 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 39.6 tp10 -64.03 -49.36 72.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 110.245 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.932 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.65 -25.97 45.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -70.6 -53.02 17.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.508 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -62.6 -41.64 99.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.277 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.522 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -60.25 -38.87 84.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 1.037 HD21 HG21 ' A' ' 31' ' ' VAL . 1.7 mt -65.46 -46.02 81.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.286 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' B' ' 674' ' ' ARG . 38.5 mt-30 -63.32 -51.92 64.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 110.3 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.6 t30 -60.96 -31.46 71.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.644 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.4 OUTLIER -74.25 -49.3 23.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.739 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -69.76 -19.11 63.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.364 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.42 ' N ' ' O ' ' B' ' 670' ' ' GLN . 0.2 OUTLIER -70.61 -32.98 70.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 675' ' ' THR . . . . . 1.057 HG21 ' HB3' ' A' ' 49' ' ' ALA . 58.4 m -106.27 -9.05 17.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.4 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.851 HG21 HG13 ' B' ' 618' ' ' ILE . 4.0 mt -96.41 -54.8 6.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.733 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 35.6 t -45.22 -30.88 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.127 . . . . 0.0 109.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.99 -25.14 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.584 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.417 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -53.46 -46.58 69.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -46.85 32.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 110.431 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.818 HD13 HG23 ' A' ' 75' ' ' ILE . 13.5 mt -55.49 -56.57 18.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.548 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.1 -27.99 62.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.0 OUTLIER -62.3 -42.72 99.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.442 ' HG3' ' HB3' ' B' ' 638' ' ' LYS . 15.9 mm-40 -98.54 -31.97 11.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 110.334 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.74 -51.64 67.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.35 -26.36 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -85.55 -27.19 25.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 0.735 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.629 ' HA ' HD12 ' A' ' 20' ' ' ILE . 75.8 t80 -74.73 -55.2 6.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -35.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.353 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -44.36 79.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.629 HD12 ' HA ' ' A' ' 17' ' ' PHE . 23.9 mt -61.96 -47.16 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 11.6 p -56.11 -53.19 59.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.62 -57.65 18.67 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 33.8 t0 -52.49 -38.96 60.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.773 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.863 HD23 HG13 ' B' ' 625' ' ' ILE . 4.4 mt -56.88 -45.3 82.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.434 ' HG3' ' HD2' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -67.56 -43.1 81.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -51.45 -49.1 62.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 55.1 mm-40 -65.73 -39.0 90.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.658 HG21 ' NZ ' ' A' ' 65' ' ' LYS . 12.7 mt -58.87 -57.74 9.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -54.35 -41.08 68.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.35 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.498 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.88 -44.12 73.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.97 HG21 HD21 ' B' ' 669' ' ' LEU . 27.2 t -70.56 -53.67 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -46.47 -42.61 15.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.287 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.19 -55.22 6.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.474 HG23 ' HB1' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.2 -47.76 68.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.432 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.04 -32.16 33.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.09 -48.12 14.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -65.55 -31.77 73.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 0.736 . . . . 0.0 109.994 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.747 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -68.86 -66.55 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.926 ' CD ' HG21 ' A' ' 54' ' ' VAL . 7.4 mm-40 -56.07 -28.66 58.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -79.84 3.08 71.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.533 1.146 . . . . 0.0 110.95 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.714 ' CD ' HD11 ' B' ' 611' ' ' ILE . 0.0 OUTLIER -155.76 117.44 4.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 0.0 110.344 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.612 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 72.6 m95 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 107.972 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.612 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.08 1.67 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.567 1.167 . . . . 0.0 111.033 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 20.6 p -54.81 -29.14 53.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 110.387 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.703 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.5 -52.71 23.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.065 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.61 -56.92 4.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.3 OUTLIER -45.54 -43.58 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -67.2 -51.83 48.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -53.09 -28.13 23.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 1.065 HG23 ' O ' ' A' ' 50' ' ' ALA . 9.4 t -75.79 -55.82 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.7 t -47.63 -51.6 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.29 -51.08 71.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.52 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -58.81 -43.11 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.449 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 8.5 mt-30 -57.25 -57.07 14.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.474 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 25.1 mm-40 -58.52 -26.96 64.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.335 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.652 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.74 -28.94 44.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.305 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.716 ' HB1' ' HE2' ' A' ' 65' ' ' LYS . . . -58.19 -54.81 42.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.8 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.77 -46.31 64.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.9 mtpp -56.75 -38.15 72.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.426 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -73.87 -34.14 64.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.716 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.1 OUTLIER -69.07 -40.33 78.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.401 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 9.0 tp60 -66.19 -52.19 50.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.624 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -65.4 -26.07 67.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.677 HD23 ' HZ3' ' B' ' 658' ' ' TRP . 15.3 mt -72.9 -45.69 56.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.535 ' O ' ' N ' ' A' ' 73' ' ' THR . 3.2 t0 -72.97 -47.97 40.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.473 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 6.0 pt-20 -48.79 -43.45 38.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.625 ' O ' HD12 ' A' ' 75' ' ' ILE . 15.8 mt -75.47 -52.31 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 p -59.17 -18.96 40.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 69' ' ' ASP . 15.5 m -92.3 -32.3 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -49.57 -55.05 14.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.818 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -57.78 -45.56 87.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.07 -42.5 60.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.13 -17.71 56.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.88 -21.85 66.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.79 17.83 6.74 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.584 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.4 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.483 0.755 . . . . 0.0 109.294 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.714 HD11 ' CD ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -68.2 -55.68 11.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.15 -16.22 55.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.474 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.03 -51.78 16.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.854 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.09 -51.93 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.08 -30.52 48.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.026 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.463 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.25 -39.29 68.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.948 HD12 HG13 ' A' ' 31' ' ' VAL . 39.8 mm -61.15 -46.96 95.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -54.85 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.18 -34.98 59.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 7.7 m120 -75.25 -31.57 60.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 0.774 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.809 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.4 t -67.25 -55.56 16.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.2 p -58.07 -37.69 74.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.372 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.495 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.1 m -52.49 -50.18 63.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.17 . . . . 0.0 110.016 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.863 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -70.37 -29.95 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.9 t-160 -59.02 -48.9 79.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.599 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -80.74 -44.96 17.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.532 HD23 HG23 ' A' ' 20' ' ' ILE . 2.7 mt -44.21 -54.79 5.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.548 HD11 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -51.84 -45.05 63.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -65.36 -27.14 68.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -75.83 -48.83 19.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.322 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.613 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -69.09 -35.04 77.26 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.448 1.092 . . . . 0.0 110.989 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.663 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.2 tptt -53.34 -34.5 57.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 0.749 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.558 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 2.8 mm-40 -66.41 -30.75 71.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.824 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -76.88 -33.55 57.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.049 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -46.38 -53.59 10.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -25.22 67.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.558 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 10.6 mttt -79.51 -34.42 41.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.824 HD22 ' O ' ' B' ' 635' ' ' SER . 1.3 mm? -89.64 -12.54 39.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.827 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.51 -46.44 13.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.454 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -53.19 -31.23 41.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.58 -29.22 67.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.8 m-90 -86.48 -10.46 54.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 108.076 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 122.55 1.97 9.84 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.534 1.146 . . . . 0.0 110.968 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.454 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 149.09 -179.26 26.05 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.827 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -113.85 66.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 176.27 -33.84 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -49.41 145.61 4.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.427 0.722 . . . . 0.0 110.039 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -49.45 -33.44 14.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.28 -71.58 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.546 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 5.1 t80 -52.17 -31.19 30.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -59.63 -53.62 55.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 110.282 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -58.3 -22.65 51.28 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.031 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 55.4 t -81.45 -44.64 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.546 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.17 -50.9 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.465 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 7.4 pt20 -64.7 -36.38 84.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.137 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -65.67 -29.09 69.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.692 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 30.9 t-105 -74.36 -54.9 6.71 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.063 ' O ' HG22 ' B' ' 663' ' ' THR . 6.0 m-20 -63.84 -31.69 72.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.0 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 72.9 p -49.58 -27.25 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.368 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.692 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.91 -84.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.063 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.5 OUTLIER -44.97 -26.13 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.407 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.652 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 50.1 tp10 -65.04 -48.67 73.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.28 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.918 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -80.12 -24.82 40.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -72.07 -50.1 31.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.928 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.475 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -65.0 -41.03 95.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.52 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -61.8 -36.81 82.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.97 HD21 HG21 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -68.22 -47.06 68.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' B' ' 674' ' ' ARG . 5.7 mt-30 -60.73 -54.32 46.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -57.15 -34.81 68.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.339 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.902 HD12 HG22 ' A' ' 54' ' ' VAL . 0.2 OUTLIER -71.35 -43.32 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.691 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -74.36 -17.55 60.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' B' ' 670' ' ' GLN . 3.3 mtt180 -73.74 -29.85 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.354 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.703 HG21 ' CB ' ' A' ' 49' ' ' ALA . 98.4 m -107.44 -7.89 16.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.438 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.829 HG21 HG13 ' B' ' 618' ' ' ILE . 6.7 mt -96.31 -54.89 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.854 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 33.0 t -45.92 -29.44 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 110.041 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.97 -18.56 64.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.419 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.68 -47.11 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.408 ' O ' ' OE1' ' A' ' 13' ' ' GLU . 15.3 t -66.47 -31.9 72.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.748 HD22 ' HB2' ' B' ' 642' ' ' ALA . 25.6 mt -71.79 -54.17 11.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.49 ' HA ' ' HB3' ' A' ' 14' ' ' ALA . . . -58.32 -28.37 64.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.01 -41.3 97.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.408 ' OE1' ' O ' ' A' ' 9' ' ' THR . 2.0 mp0 -95.59 -36.53 11.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.616 ' N ' HD21 ' B' ' 639' ' ' LEU . . . -54.94 -55.16 33.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.73 -33.52 19.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -78.82 -36.04 43.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.594 ' HA ' HD12 ' A' ' 20' ' ' ILE . 92.4 t80 -62.72 -55.58 25.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.997 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -39.9 -38.81 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.1 ttm105 -66.48 -38.59 87.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.723 HD13 ' HA2' ' B' ' 632' ' ' GLY . 23.4 mt -67.45 -46.75 82.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.419 ' OG ' ' HB3' ' A' ' 68' ' ' LEU . 18.2 t -60.25 -48.35 82.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.79 -55.89 27.28 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.488 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 1.3 m-20 -55.48 -55.52 30.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.289 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.994 HD23 HD11 ' A' ' 68' ' ' LEU . 8.7 tp -48.13 -37.62 15.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.457 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -73.87 -34.79 64.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.458 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 0.9 OUTLIER -60.57 -46.56 89.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.574 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.8 mp0 -67.98 -46.89 70.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.29 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.428 HG21 ' HZ2' ' A' ' 65' ' ' LYS . 32.5 mt -53.08 -48.18 53.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.13 -42.4 93.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 47.2 mt-30 -54.87 -50.67 68.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.919 HG13 HD12 ' B' ' 618' ' ' ILE . 21.2 t -60.99 -55.9 21.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.411 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 2.2 mt-10 -46.29 -42.89 15.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.86 -54.32 8.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.636 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.85 -40.62 66.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.4 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.531 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.46 -34.76 50.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.73 -50.31 8.56 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 17.5 m -65.62 -25.55 67.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 0.75 . . . . 0.0 110.011 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.674 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -77.12 -67.28 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.826 ' CD ' HG11 ' A' ' 54' ' ' VAL . 5.3 mm-40 -56.79 -18.2 11.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -85.77 2.18 87.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.566 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 11.6 tt0 -155.86 113.85 3.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 0.769 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.581 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 66.2 m95 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.504 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.92 -67.38 1.82 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.52 1.138 . . . . 0.0 111.003 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.465 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . 12.5 p -50.81 -27.33 7.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 110.401 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.812 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -78.8 -46.78 18.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.843 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.43 -63.59 1.34 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.541 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.1 OUTLIER -39.85 -35.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.404 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -77.08 -47.42 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.45 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -54.79 -56.42 19.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.843 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.85 -39.88 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.486 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.0 t -56.77 -56.16 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -61.24 -51.34 69.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.686 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -55.89 -38.28 69.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 -179.948 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.468 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.7 mm-40 -60.31 -57.65 11.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.648 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 14.1 mm-40 -52.39 -30.18 27.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.38 -26.5 30.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.898 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.32 -59.15 5.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.648 ' ND2' ' O ' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -55.03 -49.86 70.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.681 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.5 tppt? -50.76 -37.12 40.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.495 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.33 -45.1 49.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.898 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.0 -42.73 80.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.4 ' NE2' ' OE2' ' A' ' 70' ' ' GLU . 24.3 tm0? -63.47 -51.13 66.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.65 ' OE2' HD11 ' A' ' 71' ' ' ILE . 0.8 OUTLIER -62.19 -26.58 68.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.994 HD11 HD23 ' A' ' 24' ' ' LEU . 16.1 mt -71.56 -54.35 10.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.7 t70 -64.68 -52.09 59.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.528 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.8 pt-20 -48.06 -48.1 33.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 110.277 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.65 HD11 ' OE2' ' A' ' 67' ' ' GLU . 90.1 mt -71.19 -38.24 69.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.55 -28.71 69.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.986 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.0 OUTLIER -90.71 -25.17 20.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.7 m-80 -58.74 -23.9 60.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.417 HD12 HD22 ' B' ' 639' ' ' LEU . 8.7 mm -72.53 -52.93 20.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -51.68 -24.77 6.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -78.38 -28.51 47.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.256 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.758 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.9 -22.16 66.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.24 18.61 7.58 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.497 1.123 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.448 HG21 ' HB3' ' A' ' 10' ' ' LEU . 2.0 t . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 0.753 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.579 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 43.6 tt0 -60.77 -44.97 96.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 0.0 110.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.33 -19.86 29.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.508 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -48.36 -51.67 25.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.523 ' HA ' HG22 ' B' ' 676' ' ' ILE . . . -58.53 -49.31 77.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.28 -30.8 52.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.35 -40.76 67.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.919 HD12 HG13 ' A' ' 31' ' ' VAL . 44.8 mm -59.18 -46.64 91.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -52.95 -67.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.39 -32.1 29.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.585 ' HB3' HG23 ' A' ' 31' ' ' VAL . 38.9 m-20 -76.23 -30.75 58.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.873 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.2 t -67.56 -55.42 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -59.17 -38.91 80.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.542 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 27.7 m -50.62 -50.48 54.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.989 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.613 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -69.44 -28.77 39.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.327 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.8 t-160 -58.18 -48.58 79.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 109.595 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 627' ' ' SER . . . . . 0.545 ' O ' ' N ' ' B' ' 630' ' ' ASP . 0.6 OUTLIER -81.83 -49.45 10.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.995 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.761 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -40.66 -43.87 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.306 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.511 HD23 HD11 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -63.61 -41.63 98.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 630' ' ' ASP . . . . . 0.545 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.3 OUTLIER -69.32 -47.28 64.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 631' ' ' GLU . . . . . 0.441 ' CD ' HG12 ' A' ' 20' ' ' ILE . 0.0 OUTLIER -62.43 -35.13 78.29 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.723 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -77.0 -38.83 29.35 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.657 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.7 OUTLIER -54.58 -32.65 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 0.742 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -67.54 -26.01 66.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.587 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -86.56 -21.37 26.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -63.4 -52.09 63.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.21 -31.36 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.407 ' HB3' ' OE2' ' A' ' 13' ' ' GLU . 8.8 mtmm -77.83 -25.19 48.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.616 HD21 ' N ' ' A' ' 14' ' ' ALA . 7.7 mt -100.57 -8.87 22.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.175 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.685 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.42 -37.15 10.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.268 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.437 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -61.34 -30.61 70.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.758 ' O ' ' HB2' ' A' ' 78' ' ' ALA . . . -56.55 -24.87 49.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.957 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.9 m-90 -90.38 -18.98 24.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.467 1.105 . . . . 0.0 108.033 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.61 -25.84 2.12 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.462 1.101 . . . . 0.0 110.98 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.437 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 170.69 -173.81 44.52 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 15.7 p -112.94 75.07 0.89 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.999 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 164.18 -27.84 0.21 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.92 144.35 45.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 0.764 . . . . 0.0 109.995 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 7.9 pt-20 -49.56 -36.29 23.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.05 -73.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.258 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.685 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.1 t80 -52.23 -33.14 39.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.38 -53.9 53.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.7 -25.25 43.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.957 HG21 ' NE1' ' B' ' 643' ' ' TRP . 36.9 t -79.7 -43.56 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.353 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.568 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.76 -49.82 67.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.254 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.623 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.5 OUTLIER -63.81 -37.45 87.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.437 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 21.4 mtpt -67.28 -30.24 70.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.829 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.6 t-105 -74.03 -55.56 5.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 0.993 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.92 -29.56 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.623 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -55.1 -88.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.681 HG22 ' HG2' ' A' ' 63' ' ' LYS . 70.5 p -50.38 -25.61 4.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.363 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.829 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.36 -85.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 663' ' ' THR . . . . . 0.993 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -29.98 0.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.2 tp10 -61.12 -49.18 78.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.322 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.869 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -78.41 -32.46 48.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -63.79 -52.18 61.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 667' ' ' ASN . . . . . . . . . . . . . 21.9 m120 -60.71 -50.73 72.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.686 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -51.42 -46.8 63.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.869 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.6 OUTLIER -57.68 -45.12 86.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.544 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -56.65 -54.17 49.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 671' ' ' ASN . . . . . 0.442 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.0 t30 -69.1 -24.5 64.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.527 HD13 ' C ' ' B' ' 672' ' ' LEU . 2.0 tm? -75.95 -42.36 48.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.755 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -83.87 -21.2 32.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.544 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -66.87 -29.27 69.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.812 HG21 ' HB3' ' A' ' 49' ' ' ALA . 33.1 m -104.88 -9.58 17.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.8 HG21 HG13 ' B' ' 618' ' ' ILE . 9.3 mt -99.46 -53.05 8.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.507 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 31.1 t -43.49 -28.84 0.4 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.955 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 18.1 pt-20 -69.56 -35.96 75.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 110.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.551 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.713 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.31 -48.36 78.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -68.8 -34.3 75.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.695 HD13 HG23 ' A' ' 75' ' ' ILE . 21.8 mt -69.2 -55.52 10.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.518 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -56.74 -27.91 60.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.36 -42.34 98.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 37.6 mm-40 -98.22 -38.73 9.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 110.332 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.408 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -53.88 -54.81 33.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.28 -29.15 6.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.466 1.104 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -85.66 -36.01 20.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 0.735 . . . . 0.0 109.336 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.731 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.7 t80 -59.59 -55.76 30.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -38.55 -36.51 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.7 ttt180 -66.6 -46.12 76.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.148 . . . . 0.0 110.273 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.731 HD12 ' HA ' ' A' ' 17' ' ' PHE . 16.0 mt -60.32 -46.02 95.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.569 ' HA ' HD22 ' A' ' 68' ' ' LEU . 15.9 p -57.32 -54.72 43.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.027 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.79 -59.69 9.88 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.802 ' HB3' HD21 ' B' ' 628' ' ' LEU . 0.2 OUTLIER -52.03 -50.56 61.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 0.786 . . . . 0.0 109.303 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 1.037 HD23 HD11 ' A' ' 68' ' ' LEU . 11.1 tp -53.26 -36.13 60.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HB2' ' NZ ' ' A' ' 65' ' ' LYS . 3.5 ttpp -76.37 -41.9 46.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -56.41 -44.17 80.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.429 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -70.63 -44.57 66.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.44 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 32.6 mt -58.17 -39.62 73.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.05 -41.07 74.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 63.5 mt-30 -56.41 -45.48 80.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.325 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.843 HG21 HD21 ' B' ' 669' ' ' LEU . 38.3 t -64.77 -53.56 40.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.177 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -45.99 -44.94 15.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.61 -53.0 10.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.746 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.67 -45.32 66.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.355 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.443 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.85 -33.69 50.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.84 -47.75 18.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.537 1.148 . . . . 0.0 111.043 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.419 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.1 m -65.76 -33.3 75.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.523 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -67.89 -64.39 0.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 109.354 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.443 ' CD ' ' O ' ' A' ' 35' ' ' ALA . 1.1 pm0 -52.35 -25.59 10.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.293 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.16 1.48 86.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.594 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.9 OUTLIER -145.58 105.1 3.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 0.758 . . . . 0.0 110.319 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 62.4 m95 . . . . . 0 C--N 1.325 -0.497 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.61 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.6 -68.41 1.64 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.509 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 51.0 p -57.78 -29.22 64.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 110.416 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.694 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -67.1 -49.25 65.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.76 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.06 -61.8 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.729 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.2 OUTLIER -39.78 -35.85 0.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.509 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -77.72 -46.84 20.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -53.75 -58.73 6.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.76 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -53.18 -55.72 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.729 HG23 ' O ' ' A' ' 51' ' ' GLN . 7.7 t -42.51 -56.12 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -59.0 -51.08 71.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.758 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.49 -36.17 66.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 111.004 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.507 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 34.9 mt-30 -60.33 -58.23 9.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.515 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.6 mm-40 -55.05 -27.71 46.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.486 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.66 -27.43 34.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 109.287 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.492 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -59.03 -60.34 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.672 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.88 -46.54 64.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.613 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.7 tppt? -55.43 -34.9 64.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.563 1.165 . . . . 0.0 109.295 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.01 -39.53 63.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.492 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 1.0 OUTLIER -62.44 -36.16 81.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.0 OUTLIER -66.52 -52.62 43.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.427 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 1.0 OUTLIER -64.46 -26.71 68.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 -179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 1.037 HD11 HD23 ' A' ' 24' ' ' LEU . 5.9 mt -74.35 -54.07 8.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -62.98 -51.71 65.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.524 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.2 pt-20 -50.45 -47.57 56.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.538 1.149 . . . . 0.0 110.373 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.655 HG23 ' HH2' ' B' ' 643' ' ' TRP . 88.5 mt -68.23 -49.83 63.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.7 p -60.73 -21.78 63.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.03 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 13.0 m -92.19 -32.36 15.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -49.5 -54.54 17.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.695 HG23 HD13 ' A' ' 10' ' ' LEU . 1.6 mp -62.16 -48.01 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.46 -37.87 40.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -81.14 -17.43 49.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.22 -25.26 67.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.91 18.43 6.41 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.49 1.119 . . . . 0.0 110.977 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.713 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 3.1 t . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.773 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.595 HD13 ' O ' ' B' ' 611' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 2.5 tp10 -77.5 -57.29 3.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.73 -16.62 59.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.345 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.746 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -50.94 -51.38 52.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.659 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.09 -51.68 63.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.69 -30.45 43.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -74.53 -41.22 60.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.845 HG13 HG21 ' B' ' 676' ' ' ILE . 32.2 mm -58.33 -45.1 89.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -56.11 -66.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.72 -31.17 45.27 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -75.97 -37.31 58.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.4 t -59.46 -54.98 26.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.8 p -62.76 -36.98 84.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.413 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.485 ' O ' HD12 ' B' ' 628' ' ' LEU . 38.2 m -51.49 -43.12 62.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.614 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -72.41 -35.33 51.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -61.63 -47.85 83.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.605 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.22 -37.58 61.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.82 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.8 mt -56.1 -52.12 65.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.646 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -60.87 -35.61 77.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.61 -33.37 75.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -77.37 -39.89 45.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.466 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.45 -39.11 51.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.07 -37.0 19.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 109.315 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -69.3 -31.28 69.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.252 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.536 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -79.27 -18.99 51.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.023 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.99 -52.22 57.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.424 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -71.01 -30.72 67.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.365 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 12.0 mtmt -78.54 -27.05 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.552 HD22 HG12 ' A' ' 75' ' ' ILE . 17.4 mt -93.6 -13.8 27.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.674 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.22 -42.44 14.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.473 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -54.23 -29.4 46.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.565 ' HA ' HD11 ' A' ' 10' ' ' LEU . . . -63.74 -27.72 69.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.996 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.3 m-90 -83.86 -38.51 21.07 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.7 65.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.473 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 84.76 143.66 6.31 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.415 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.0 p -77.83 -23.49 48.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.994 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.67 30.73 7.52 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.51 150.73 30.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 0.793 . . . . 0.0 109.987 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.73 -29.84 70.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -54.13 -74.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.674 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 6.0 t80 -49.38 -34.48 16.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -55.57 -53.2 59.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.133 . . . . 0.0 110.284 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.401 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.16 -24.78 52.45 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.996 HG21 ' NE1' ' B' ' 643' ' ' TRP . 39.0 t -80.18 -44.25 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 0.769 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.567 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -51.69 -52.04 51.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 656' ' ' GLN . . . . . . . . . . . . . 6.8 pt20 -63.85 -36.74 84.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.264 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.6 OUTLIER -65.8 -29.72 70.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.794 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 63.1 t-105 -75.53 -53.51 8.52 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 0.936 ' O ' HG22 ' B' ' 663' ' ' THR . 42.1 t0 -62.08 -32.3 72.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 660' ' ' ALA . . . . . . . . . . . . . . . -52.33 -88.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.613 HG22 ' HG2' ' A' ' 63' ' ' LYS . 55.3 p -50.6 -25.89 4.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.29 -84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 663' ' ' THR . . . . . 0.936 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.2 OUTLIER -46.17 -26.36 0.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.444 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.486 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 7.9 tp10 -65.22 -48.78 72.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.905 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -80.07 -25.11 40.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -71.32 -46.12 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.488 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -68.89 -40.55 79.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.758 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.56 -38.73 88.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.843 HD21 HG21 ' A' ' 31' ' ' VAL . 2.7 mt -67.23 -47.7 70.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -61.54 -54.56 41.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -58.59 -31.24 67.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.722 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -73.58 -45.22 54.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.716 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -73.55 -21.06 60.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' B' ' 670' ' ' GLN . 1.8 mtt180 -69.5 -31.49 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.694 HG21 ' HB3' ' A' ' 49' ' ' ALA . 39.5 m -105.65 -9.17 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.389 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.845 HG21 HG13 ' B' ' 618' ' ' ILE . 11.3 mt -98.36 -55.93 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.659 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 72.9 p -44.99 -31.7 1.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.975 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.44 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 20.0 pt-20 -59.33 -24.85 63.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.487 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.92 96.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.1 t -75.32 -41.9 55.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.362 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.732 HD22 ' HB2' ' B' ' 642' ' ' ALA . 28.3 mt -60.54 -41.44 94.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.517 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -72.2 -29.13 63.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tm0? -68.3 -33.18 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.251 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 49.1 mm-40 -98.14 -43.4 7.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -54.42 -45.99 73.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.37 -35.99 56.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.553 1.158 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 9.4 m-20 -74.93 -35.83 62.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 0.754 . . . . 0.0 109.342 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.761 ' HA ' HD12 ' A' ' 20' ' ' ILE . 88.1 t80 -64.53 -52.66 56.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.018 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -40.26 -34.62 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.5 -40.8 66.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.761 HD12 ' HA ' ' A' ' 17' ' ' PHE . 19.5 mt -64.06 -46.06 94.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' HD21 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -59.48 -51.42 69.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.005 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.42 -57.3 20.59 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.491 1.119 . . . . 0.0 111.004 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.518 ' CB ' HD21 ' B' ' 628' ' ' LEU . 29.0 m-20 -53.42 -52.74 58.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.788 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.9 tp -49.43 -42.64 43.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.459 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -69.64 -36.4 76.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.443 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.3 m -60.58 -52.79 63.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.41 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.58 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -58.28 -50.8 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.785 HG21 ' HE2' ' A' ' 65' ' ' LYS . 5.5 mt -52.28 -39.9 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.06 -41.09 97.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.4 ' HG2' ' O ' ' A' ' 26' ' ' THR . 42.8 mm-40 -57.34 -47.4 81.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 1.003 HG21 HD21 ' B' ' 669' ' ' LEU . 32.6 t -61.91 -55.52 23.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.436 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 0.8 OUTLIER -46.01 -38.03 7.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -54.73 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.561 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.66 -41.1 66.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.397 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.532 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -51.26 -35.28 36.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.56 -52.68 7.38 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.15 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 35.3 m -60.12 -27.79 67.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 0.782 . . . . 0.0 109.975 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.706 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -79.14 -69.94 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.846 ' CD ' HG11 ' A' ' 54' ' ' VAL . 7.0 mm-40 -51.31 -33.06 27.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -80.77 2.14 80.74 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.454 1.097 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.774 ' HB3' HD12 ' B' ' 611' ' ' ILE . 0.2 OUTLIER -147.89 109.09 4.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 110.336 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.69 ' CZ3' ' HB1' ' A' ' 46' ' ' ALA . 75.1 m95 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 108.017 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.69 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.636 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -64.96 -70.61 1.04 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.514 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -60.36 -41.88 94.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.922 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -50.11 -48.78 53.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.798 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.11 -63.62 1.35 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.466 ' CD ' ' C ' ' A' ' 51' ' ' GLN . 0.0 OUTLIER -40.49 -36.58 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.107 . . . . 0.0 110.298 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -73.15 -50.05 24.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.422 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -53.45 -58.89 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.846 HG11 ' CD ' ' A' ' 39' ' ' GLN . 0.1 OUTLIER -53.63 -38.84 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.3 t -57.43 -56.09 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.403 ' N ' HG12 ' A' ' 55' ' ' VAL . 1.4 mtp85 -62.38 -51.6 66.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.714 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.65 -37.24 67.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -60.75 -59.62 5.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.477 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 24.0 mm-40 -54.13 -28.27 38.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.623 ' HB1' ' NE2' ' A' ' 64' ' ' GLN . . . -81.68 -27.91 33.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.508 ' O ' ' CE ' ' A' ' 65' ' ' LYS . . . -59.82 -35.38 74.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.534 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -77.97 -57.56 3.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.584 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.5 OUTLIER -49.34 -34.51 16.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.256 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.7 ' N ' ' OE1' ' A' ' 64' ' ' GLN . 0.0 OUTLIER -76.48 -42.07 44.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.785 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -61.03 -30.84 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 21.5 tp60 -71.99 -56.21 6.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.489 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -65.57 -25.84 67.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.773 HD12 ' HZ3' ' B' ' 658' ' ' TRP . 28.5 tp -72.31 -42.93 64.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -76.8 -49.78 15.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 1.118 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.4 pt-20 -46.07 -47.99 17.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.527 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 26.5 mt -64.99 -37.87 81.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -67.85 -26.05 65.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.995 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 m -91.78 -26.16 18.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.432 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -59.24 -25.15 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.585 HD12 HD22 ' B' ' 639' ' ' LEU . 13.8 mm -68.9 -54.09 22.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.926 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -50.79 -27.45 7.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.294 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -77.14 -25.93 52.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.496 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -64.28 -23.48 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.49 18.8 6.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.517 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 1.9 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.774 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -55.52 -34.49 64.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.333 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.85 -17.75 37.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -61.36 -52.97 62.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.514 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.66 -47.8 79.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.8 -29.87 55.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.956 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.507 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.59 -41.42 60.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.88 HG13 HG21 ' B' ' 676' ' ' ILE . 32.2 mm -59.4 -44.58 92.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -55.98 -53.51 56.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.46 -39.72 98.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.485 1.116 . . . . 0.0 111.031 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 45.4 m-20 -69.86 -36.1 75.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.85 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.9 t -59.39 -54.04 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.8 p -61.31 -38.6 87.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.399 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.469 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -51.32 -47.68 62.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.048 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.614 HD13 HD11 ' B' ' 669' ' ' LEU . 1.1 mp -72.22 -30.86 37.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -59.69 -46.86 87.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.598 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 12.7 m -80.62 -47.96 13.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.983 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.788 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.5 mt -43.36 -54.67 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.552 HD11 ' CB ' ' B' ' 662' ' ' ALA . 0.7 OUTLIER -51.94 -44.19 63.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -66.59 -25.47 66.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 631' ' ' GLU . . . . . 0.49 ' C ' HD13 ' A' ' 20' ' ' ILE . 1.5 mt-10 -74.63 -46.47 38.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.48 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.43 -36.01 59.48 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.498 1.124 . . . . 0.0 110.976 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 2.7 tptt -54.94 -32.98 61.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 0.774 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 5.9 mm-40 -72.39 -25.77 61.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.625 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -88.89 -18.33 27.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.97 -179.927 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.88 -52.04 61.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -29.2 66.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 28.3 mtmt -80.66 -24.19 39.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.651 ' O ' ' HB3' ' B' ' 642' ' ' ALA . 16.9 mt -99.26 -8.84 24.42 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.613 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.2 -48.16 12.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.415 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -52.28 -31.56 33.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.732 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -54.92 -27.58 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.913 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.1 m-90 -89.62 -24.98 21.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 108.021 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 150.62 -25.4 1.06 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.415 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 172.02 179.83 43.2 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.613 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -106.71 67.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 0.776 . . . . 0.0 109.986 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 168.59 -30.84 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.458 1.099 . . . . 0.0 110.978 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.85 144.46 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 0.0 110.021 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -50.16 -36.15 29.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.519 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 3.8 t80 -51.72 -33.69 35.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.439 ' O ' ' NE2' ' B' ' 656' ' ' GLN . 4.2 mt-30 -58.01 -54.11 50.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 110.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.94 -25.17 44.76 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.913 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.0 t -80.19 -45.42 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 109.34 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.553 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.4 OUTLIER -50.63 -49.93 55.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.657 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.4 OUTLIER -62.52 -35.81 80.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 54.7 mttt -67.79 -31.83 71.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.781 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 49.1 t-105 -74.38 -55.72 5.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 107.994 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.009 ' O ' HG22 ' B' ' 663' ' ' THR . 9.4 t70 -63.16 -33.75 76.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.657 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -56.82 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.625 ' O ' ' NE2' ' A' ' 64' ' ' GLN . 2.4 p -50.92 -24.09 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.373 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.781 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -60.37 -82.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.009 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.91 -23.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.401 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.545 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 23.6 tp10 -64.48 -50.71 66.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.917 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -78.31 -30.29 48.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.437 1.086 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -65.62 -48.86 70.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.5 p30 -66.34 -40.15 89.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.714 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.86 -36.53 81.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 1.003 HD21 HG21 ' A' ' 31' ' ' VAL . 0.8 OUTLIER -69.6 -40.37 76.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' B' ' 674' ' ' ARG . 2.5 mt-30 -65.16 -50.95 63.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.327 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -61.88 -31.24 71.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.755 ' HG ' HD12 ' B' ' 676' ' ' ILE . 1.8 tp -73.89 -49.1 26.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.728 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -70.98 -19.61 62.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.425 ' N ' ' O ' ' B' ' 670' ' ' GLN . 2.6 mtm180 -70.22 -33.25 71.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.922 HG21 ' HB3' ' A' ' 49' ' ' ALA . 99.7 m -104.86 -11.33 16.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.88 HG21 HG13 ' B' ' 618' ' ' ILE . 8.8 mt -94.91 -56.32 5.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.514 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 70.4 p -42.89 -34.22 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.962 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.28 -32.34 73.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 110.267 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.577 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.152 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.67 -44.61 93.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.474 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -72.46 -50.66 24.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.416 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.621 HD22 ' HB2' ' B' ' 642' ' ' ALA . 44.0 mt -54.49 -50.83 66.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.521 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -61.12 -27.95 68.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 179.938 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -65.17 -39.79 93.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 56.4 mm-40 -96.37 -42.66 8.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.618 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -53.66 -49.78 67.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -51.25 -31.96 28.16 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.143 . . . . 0.0 110.994 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.2 m-20 -77.7 -35.31 52.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 0.799 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.704 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.6 t80 -67.12 -56.17 11.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.7 OUTLIER -37.26 -34.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -70.84 -47.88 56.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.542 1.151 . . . . 0.0 110.255 -179.948 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.704 HD12 ' HA ' ' A' ' 17' ' ' PHE . 22.8 mt -56.32 -48.53 79.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.479 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.4 m -57.47 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -53.46 -56.16 21.19 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.602 ' CB ' HD21 ' B' ' 628' ' ' LEU . 1.0 OUTLIER -57.16 -44.39 83.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 0.772 . . . . 0.0 109.286 -179.996 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.838 HD13 ' HB3' ' B' ' 628' ' ' LEU . 13.7 tp -50.83 -38.14 47.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.94 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.845 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.2 OUTLIER -72.15 -41.54 66.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.487 HG22 HE22 ' A' ' 27' ' ' GLN . 1.6 m -55.13 -50.16 69.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.594 ' N ' ' CD ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -62.86 -50.79 69.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.548 HG21 ' NZ ' ' A' ' 65' ' ' LYS . 82.1 mt -52.5 -43.29 41.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -63.2 -40.53 97.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.451 ' HG2' ' O ' ' A' ' 26' ' ' THR . 13.1 mm-40 -54.99 -52.68 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.835 HG21 HD21 ' B' ' 669' ' ' LEU . 45.3 t -61.32 -58.92 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.409 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 6.7 mt-10 -45.42 -35.96 4.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.33 -54.69 5.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.686 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.76 -42.71 68.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.467 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.657 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -51.81 -22.64 3.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.5 -52.39 41.74 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.568 1.167 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.03 -20.91 66.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 0.781 . . . . 0.0 109.999 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.657 HD23 ' HA ' ' A' ' 35' ' ' ALA . 1.1 mm? -80.12 -68.92 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.458 ' OE1' ' HB1' ' A' ' 35' ' ' ALA . 0.9 OUTLIER -53.88 -22.52 10.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 110.35 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -88.78 -1.16 80.61 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.481 1.113 . . . . 0.0 110.99 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.746 ' OE1' HG21 ' B' ' 611' ' ' ILE . 22.5 mt-30 -150.36 111.42 4.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 0.759 . . . . 0.0 110.35 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.604 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 66.8 m95 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.153 . . . . 0.0 107.982 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.402 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.604 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.99 -68.9 1.49 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.424 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 19.6 p -53.1 -27.66 21.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 0.798 . . . . 0.0 110.377 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.826 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -70.13 -50.71 37.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.771 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.11 -60.39 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.51 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.49 -35.2 0.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.443 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.3 -44.79 17.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.595 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -54.62 -59.37 4.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.771 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.29 -37.54 36.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.51 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.7 t -57.76 -55.64 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 3.5 mtt-85 -62.18 -50.65 70.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.662 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -54.9 -36.96 65.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.413 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 4.8 mm-40 -61.71 -55.53 29.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -56.14 -27.78 55.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.535 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -81.39 -29.11 34.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 1.013 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.38 -46.39 83.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -60.31 -50.77 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -49.24 -41.76 38.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.532 ' OE1' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -69.78 -42.43 73.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 1.013 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -55.85 -35.14 66.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 66' ' ' GLN . . . . . 0.431 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.7 OUTLIER -69.56 -56.07 8.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.433 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 2.2 mp0 -60.06 -25.54 65.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.845 HD23 ' HD3' ' A' ' 25' ' ' LYS . 3.7 tp -69.35 -56.29 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.4 OUTLIER -67.05 -52.24 44.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -44.73 -47.85 10.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 76.5 mt -73.55 -40.36 55.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.418 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -62.98 -27.46 69.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.031 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.493 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -91.69 -31.19 15.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.1 m-80 -51.91 -29.61 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.618 HG21 ' CB ' ' A' ' 14' ' ' ALA . 17.8 mm -68.82 -53.34 27.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -53.91 -24.15 15.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.309 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -79.33 -26.03 42.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.529 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -66.85 -19.67 65.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.952 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.69 14.62 8.6 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.521 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.0 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.368 179.941 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.746 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -63.43 -52.76 60.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -73.79 -20.95 60.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -52.89 -49.85 65.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.772 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.5 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.12 -31.32 41.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.548 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -71.79 -33.34 68.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.836 HG13 HG21 ' B' ' 676' ' ' ILE . 46.3 mm -66.44 -47.45 83.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -51.49 -66.16 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.84 -31.55 24.34 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.105 . . . . 0.0 111.015 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.639 ' HB3' HG23 ' A' ' 31' ' ' VAL . 25.5 m-80 -77.3 -32.28 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 0.772 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.774 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.9 t -63.63 -56.19 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 70.0 p -62.92 -34.44 77.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.566 ' O ' HD12 ' B' ' 628' ' ' LEU . 4.9 m -51.9 -45.22 64.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 110.014 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.589 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.55 -37.91 71.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -60.58 -47.68 85.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.54 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.7 m -75.29 -35.41 61.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 -179.936 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.838 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.2 mt -58.9 -48.44 81.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.682 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -66.31 -34.53 78.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.38 -32.48 74.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 31.3 mm-40 -78.14 -39.14 42.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.268 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.439 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -74.25 -39.22 44.6 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.518 1.136 . . . . 0.0 110.949 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.61 -36.17 23.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.758 . . . . 0.0 109.318 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -70.06 -29.02 65.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.166 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.913 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -82.58 -19.95 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -52.02 65.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.42 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -69.53 -28.78 66.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -78.55 -32.48 47.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.913 HD22 ' O ' ' B' ' 635' ' ' SER . 0.1 OUTLIER -90.14 -13.4 35.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.977 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.587 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.4 -41.17 13.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.465 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.1 -30.03 61.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.621 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -62.19 -24.25 67.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.962 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.6 m-90 -87.91 5.65 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 107.972 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 89.56 53.59 2.41 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.562 1.164 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.465 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 107.6 163.09 21.55 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -101.42 -14.39 17.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 0.749 . . . . 0.0 109.968 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.55 17.22 46.98 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.57 138.06 34.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -52.33 -28.93 21.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.46 -71.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.587 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.0 t80 -50.25 -36.7 32.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.99 -53.33 58.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.66 -23.7 50.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.962 HG21 ' NE1' ' B' ' 643' ' ' TRP . 44.5 t -80.15 -44.6 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.505 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.92 -46.61 52.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.609 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.71 -37.4 86.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 68.4 mttt -65.74 -32.38 73.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.24 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.829 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 67.3 t-105 -72.28 -57.51 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.027 ' O ' HG22 ' B' ' 663' ' ' THR . 12.5 t70 -62.3 -30.94 71.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.609 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -52.64 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.43 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 73.0 p -51.31 -24.69 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.829 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.97 -83.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.027 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.74 -26.3 0.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 110.367 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.535 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.9 tp10 -64.74 -49.94 68.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.913 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -78.08 -27.93 48.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -69.73 -50.83 39.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.408 ' CG ' ' O ' ' B' ' 663' ' ' THR . 18.1 m120 -60.56 -53.15 60.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.662 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -49.61 -44.92 47.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 -180.0 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.913 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -60.72 -39.48 88.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.8 mt-30 -63.24 -50.64 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 110.323 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 671' ' ' ASN . . . . . 0.43 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 10.1 t30 -72.46 -25.55 61.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.595 ' HA ' ' HB1' ' A' ' 53' ' ' ALA . 1.2 tm? -76.47 -42.33 44.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.714 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -83.02 -17.83 41.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.3 mmt85 -71.35 -27.53 63.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.826 HG21 ' CB ' ' A' ' 49' ' ' ALA . 51.7 m -103.95 -10.64 17.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.836 HG21 HG13 ' B' ' 618' ' ' ILE . 10.9 mt -95.22 -55.11 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.772 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 29.3 t -47.15 -31.25 3.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.32 -22.45 66.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.78 -45.63 93.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.402 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -73.15 -46.06 53.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.402 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.849 ' HB3' HG21 ' A' ' 80' ' ' VAL . 13.5 mt -56.67 -43.15 80.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.542 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -68.66 -48.08 64.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -31.36 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.471 ' HG2' ' CD ' ' B' ' 638' ' ' LYS . 2.1 mp0 -92.29 -45.22 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.787 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -59.85 -51.55 69.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.76 -30.52 14.71 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.449 1.093 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -84.99 -28.57 25.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.585 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.9 t80 -72.18 -52.82 14.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 111.031 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -39.13 -38.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.145 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.42 -39.2 85.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.877 HD13 ' HG3' ' B' ' 631' ' ' GLU . 50.0 mt -65.1 -55.11 22.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.468 ' O ' HD21 ' A' ' 68' ' ' LEU . 2.9 m -53.67 -45.47 70.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -53.06 48.27 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 31.2 m-20 -60.36 -33.51 72.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 0.748 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.666 HD11 HD22 ' B' ' 629' ' ' LEU . 4.1 mt -60.58 -44.81 95.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.882 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.9 OUTLIER -68.98 -42.21 76.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.519 HG22 HE21 ' A' ' 27' ' ' GLN . 1.1 m -52.2 -55.33 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 -179.945 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.519 HE21 HG22 ' A' ' 26' ' ' THR . 17.5 mm-40 -59.68 -43.61 93.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.089 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.593 HG21 ' HE2' ' A' ' 65' ' ' LYS . 30.0 mt -58.15 -40.09 75.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -68.23 -40.81 81.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.435 ' O ' ' HB ' ' A' ' 34' ' ' THR . 18.6 mm-40 -54.25 -48.81 70.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.939 HG21 HD21 ' B' ' 669' ' ' LEU . 28.5 t -63.68 -56.78 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -48.91 -35.94 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.277 -179.945 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.66 -55.82 4.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.003 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.485 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.85 -40.68 69.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.384 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.609 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.81 -19.58 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.98 -54.27 36.48 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.4 m -62.41 -17.19 58.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 109.965 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.792 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -85.36 -70.07 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.34 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.508 ' OE1' HG11 ' A' ' 54' ' ' VAL . 1.1 pt20 -53.19 -22.41 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.292 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.449 ' C ' ' CG ' ' A' ' 41' ' ' GLN . . . -88.11 -0.37 83.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.501 1.126 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.818 ' OE1' HG21 ' B' ' 611' ' ' ILE . 9.7 mt-30 -154.8 114.87 3.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 71.3 m95 . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.587 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -73.4 -67.09 1.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.9 p -53.26 -27.53 22.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 0.0 110.415 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.732 ' C ' HG21 ' B' ' 675' ' ' THR . . . -69.47 -53.66 18.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.884 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -75.66 -57.3 3.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.5 OUTLIER -37.97 -49.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.356 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -63.84 -49.08 74.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -56.14 -30.09 61.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.964 HG12 ' OE1' ' A' ' 58' ' ' GLN . 6.6 t -73.33 -53.3 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.8 t -49.68 -54.73 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.4 ttm180 -56.27 -51.54 67.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.471 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.1 t80 -56.54 -44.81 81.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.964 ' OE1' HG12 ' A' ' 54' ' ' VAL . 20.8 mt-30 -54.83 -57.56 11.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -52.36 -32.82 40.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.544 ' C ' HD23 ' B' ' 665' ' ' LEU . . . -73.01 -35.16 66.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.842 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.87 -34.14 69.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 11.6 m-80 -69.44 -53.59 18.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.537 ' HB3' HG22 ' B' ' 661' ' ' THR . 14.6 mtpt -49.37 -42.86 43.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.451 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -71.0 -44.23 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.96 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.726 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -52.89 -32.58 45.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.38 -57.11 4.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.458 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 0.1 OUTLIER -56.52 -24.07 43.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 110.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.882 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.6 tp -71.59 -60.96 1.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.28 -50.83 72.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.3 pt-20 -48.51 -46.42 38.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.508 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 89.7 mt -72.57 -52.15 24.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.959 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.411 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -54.11 -26.61 28.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.4 -28.64 17.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.387 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.0 m-80 -55.77 -28.69 57.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.787 HG21 ' HB2' ' A' ' 14' ' ' ALA . 11.2 mm -71.65 -41.61 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.075 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.46 ' NH2' ' O ' ' A' ' 80' ' ' VAL . 5.2 mmp_? -60.2 -25.72 65.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -80.55 -27.06 37.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.283 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.439 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.07 -20.73 65.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.0 16.45 12.54 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.849 HG21 ' HB3' ' A' ' 10' ' ' LEU . 3.9 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.818 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -69.94 -40.99 75.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 110.3 -179.973 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.65 -23.5 27.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.484 ' O ' HG21 ' A' ' 34' ' ' THR . . . -46.97 -52.96 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.846 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.7 -50.91 69.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.42 -29.62 49.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 110.036 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.476 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.31 -34.52 65.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 179.946 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.906 HG13 HG21 ' B' ' 676' ' ' ILE . 38.7 mm -65.7 -44.08 93.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -55.0 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.68 -32.98 47.94 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.034 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.64 ' HB3' HG23 ' A' ' 31' ' ' VAL . 25.6 m-20 -76.3 -30.32 57.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 0.738 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.888 HG23 ' O ' ' B' ' 618' ' ' ILE . 39.3 t -67.23 -56.03 15.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 81.4 p -58.26 -38.16 76.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.481 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 46.2 m -51.03 -51.95 47.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.993 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.586 HG13 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -69.28 -29.87 43.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -58.26 -50.41 73.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.628 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 627' ' ' SER . . . . . 0.487 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.1 m -80.07 -46.51 16.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.024 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.587 HD23 HG23 ' A' ' 20' ' ' ILE . 2.0 mt -42.04 -50.03 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.951 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.666 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -59.23 -39.19 81.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 630' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' B' ' 627' ' ' SER . 15.9 t70 -66.16 -50.14 64.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 631' ' ' GLU . . . . . 0.877 ' HG3' HD13 ' A' ' 20' ' ' ILE . 0.3 OUTLIER -61.5 -34.01 74.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 -179.983 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.74 -39.53 39.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.8 tptt -57.31 -32.27 66.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 0.75 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.489 ' O ' HG23 ' B' ' 637' ' ' THR . 33.3 mm-40 -69.95 -17.96 63.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.812 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -93.37 -30.2 15.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -52.15 -37.07 53.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.508 ' O ' ' HB3' ' B' ' 640' ' ' ALA . 0.3 OUTLIER -70.15 -65.19 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.402 -179.989 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.56 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -52.05 -28.74 18.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.977 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.812 HD22 ' O ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -89.02 -21.04 23.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 -179.976 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.797 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.7 -36.91 11.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.442 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.67 -30.44 68.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.779 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -60.53 -17.65 47.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.936 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.0 m-90 -93.41 -38.46 11.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 0.0 108.029 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.87 65.14 0.06 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.442 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 81.97 140.79 3.38 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.73 159.81 33.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 0.759 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 66.09 6.23 31.09 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 648' ' ' SER . . . . . 0.461 ' O ' ' N ' ' B' ' 652' ' ' GLN . 27.6 p -75.93 145.97 40.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 72.6 tt0 -49.23 -46.82 46.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.31 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.32 -61.49 2.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.797 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 9.0 t80 -59.88 -29.55 68.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.4 mt-30 -59.92 -54.83 41.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.13 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.23 -22.61 44.37 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.936 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.9 t -81.46 -43.06 20.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 0.779 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.594 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -56.05 -50.59 70.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.492 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 8.8 pt20 -63.81 -39.07 93.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.4 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 20.1 mtmt -65.75 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.747 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 30.8 t-105 -70.44 -54.6 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.057 ' O ' HG22 ' B' ' 663' ' ' THR . 29.1 t0 -64.39 -34.78 78.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.492 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.42 -85.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.537 HG22 ' HB3' ' A' ' 63' ' ' LYS . 81.6 p -50.3 -27.09 5.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.435 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.747 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -57.66 -83.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.057 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.29 -26.13 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.392 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.525 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.5 tp10 -65.13 -49.92 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.934 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.17 -24.95 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -72.69 -57.39 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.4 p30 -56.28 -41.77 76.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.495 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.03 -44.15 97.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.939 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -61.49 -35.39 77.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.312 179.931 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.3 mt-30 -65.33 -50.53 65.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 19.2 t30 -73.56 -25.76 60.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.873 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.6 tm? -72.66 -40.97 65.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.74 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.67 -27.67 37.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.484 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.4 mmt180 -67.05 -26.65 66.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.732 HG21 ' C ' ' A' ' 49' ' ' ALA . 2.7 m -102.58 -10.93 18.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.385 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.906 HG21 HG13 ' B' ' 618' ' ' ILE . 7.9 mt -99.25 -52.16 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.846 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 25.1 t -46.2 -29.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.437 ' OE2' ' O ' ' B' ' 675' ' ' THR . 16.5 pt-20 -61.68 -21.86 64.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.502 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.608 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.427 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.96 -45.73 56.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.4 t -70.62 -30.8 67.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.396 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.815 HD13 HG23 ' A' ' 75' ' ' ILE . 14.9 mt -74.55 -56.83 4.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.32 -26.89 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.427 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.6 -38.11 80.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 33.1 mm-40 -98.03 -48.84 4.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.264 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -51.72 -52.99 44.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.22 -30.11 7.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 179.953 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -85.74 -34.79 21.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.615 ' HA ' HD12 ' A' ' 20' ' ' ILE . 76.5 t80 -62.96 -53.74 49.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.15 . . . . 0.0 111.025 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.5 mt-10 -37.68 -30.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -72.6 -45.88 56.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.615 HD12 ' HA ' ' A' ' 17' ' ' PHE . 12.1 mt -64.06 -45.0 97.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.673 ' O ' HD21 ' A' ' 68' ' ' LEU . 0.4 OUTLIER -61.89 -54.83 36.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.994 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.79 -52.51 48.1 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.452 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 11.1 t0 -57.46 -43.38 83.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 0.768 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.72 HD23 HG13 ' B' ' 625' ' ' ILE . 3.7 mt -51.19 -45.76 61.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -70.39 -31.75 69.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.444 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 4.5 m -64.07 -56.84 12.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 110.37 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.574 ' N ' ' CD ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -55.29 -49.18 72.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.98 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.529 HG21 ' HE3' ' A' ' 65' ' ' LYS . 1.4 mt -52.63 -47.27 49.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -58.69 -40.85 84.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.272 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.428 ' HG2' ' O ' ' A' ' 26' ' ' THR . 36.9 mm-40 -56.44 -49.67 73.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.291 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.846 HG21 HD21 ' B' ' 669' ' ' LEU . 23.5 t -63.99 -56.97 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.406 ' HG2' ' OE1' ' A' ' 58' ' ' GLN . 8.1 mt-10 -47.76 -38.1 14.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.946 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -77.41 -55.87 5.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.621 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.88 -42.93 69.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.363 -179.952 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -52.07 -27.85 15.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.05 -35.3 59.21 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.471 1.107 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.486 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.4 OUTLIER -83.15 -10.02 58.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 0.795 . . . . 0.0 109.987 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.816 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -93.17 -61.74 1.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.459 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.4 OUTLIER -50.21 -31.59 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.312 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.19 -3.31 88.95 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.502 1.127 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.568 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -132.92 98.31 4.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.57 0.806 . . . . 0.0 110.34 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.568 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 69.7 m95 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 108.0 -179.954 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -66.59 -68.98 1.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.485 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 41.1 p -53.59 -29.36 37.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 110.431 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.628 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -67.96 -49.38 62.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 1.012 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.03 -59.19 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.945 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.491 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -41.41 -40.24 1.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.491 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -74.28 -45.96 44.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.509 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -60.58 -28.36 68.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 1.012 HG23 ' O ' ' A' ' 50' ' ' ALA . 5.8 t -73.99 -43.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.45 HG23 ' O ' ' A' ' 51' ' ' GLN . 34.9 t -58.52 -54.8 28.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -55.2 -51.89 65.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.458 ' HE1' HD11 ' B' ' 665' ' ' LEU . 1.7 t80 -60.44 -43.03 97.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.981 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.449 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -57.35 -57.03 14.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.274 -179.939 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -56.18 -27.45 54.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.453 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -80.2 -28.6 38.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.805 ' HB1' ' HE3' ' A' ' 65' ' ' LYS . . . -55.71 -49.59 72.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.598 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 1.6 m120 -58.53 -48.31 81.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.414 ' HB3' ' CG2' ' B' ' 661' ' ' THR . 12.2 mtpp -49.85 -41.94 46.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.413 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.6 OUTLIER -72.01 -48.69 42.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.805 ' HE3' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -54.9 -30.96 59.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -71.68 -54.9 8.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.491 ' OE2' HG21 ' B' ' 661' ' ' THR . 0.1 OUTLIER -63.53 -20.56 65.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -180.0 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.673 HD21 ' O ' ' A' ' 21' ' ' SER . 2.6 tp -71.35 -59.94 2.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.526 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.0 t0 -61.74 -50.67 71.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.551 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 0.9 OUTLIER -48.43 -49.5 34.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.589 HG23 ' CH2' ' B' ' 643' ' ' TRP . 92.4 mt -70.36 -53.13 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.3 p -55.68 -24.56 34.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.031 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.7 m -92.79 -30.13 15.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.425 ' CG ' ' NE1' ' B' ' 643' ' ' TRP . 0.2 OUTLIER -49.34 -55.28 13.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.948 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.815 HG23 HD13 ' A' ' 10' ' ' LEU . 1.7 mp -63.06 -44.78 99.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -50.94 -32.59 21.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.963 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -83.22 -17.38 42.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.496 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.66 -26.37 68.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.51 19.49 7.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.707 HG21 HG22 ' A' ' 75' ' ' ILE . 2.6 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.524 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.249 -0.648 . . . . 0.0 109.249 . . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.42 -51.5 62.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.34 -16.89 41.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.456 ' O ' HG21 ' A' ' 34' ' ' THR . . . -47.12 -51.09 18.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.877 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -58.29 -48.12 81.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.92 -29.71 21.26 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.508 1.13 . . . . 0.0 109.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.561 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -75.84 -34.15 60.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.983 HG13 HG21 ' B' ' 676' ' ' ILE . 37.0 mm -66.31 -47.57 83.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 619' ' ' GLN . . . . . 0.4 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -53.0 -67.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.16 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.15 -32.07 20.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.576 ' HB3' HG23 ' A' ' 31' ' ' VAL . 20.1 m-20 -77.12 -30.49 55.25 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.886 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.0 t -66.35 -55.61 17.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 40.7 p -63.76 -33.79 76.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.989 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 25.6 m -54.21 -42.38 69.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 109.953 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.72 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.89 -40.14 59.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.9 t-160 -56.41 -48.41 77.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.624 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -74.99 -42.92 56.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.478 ' HB2' ' O ' ' B' ' 624' ' ' SER . 5.2 mt -50.7 -54.1 25.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.689 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -58.63 -32.58 69.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.985 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -64.74 -37.79 88.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -75.55 -38.35 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.278 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.404 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.33 -40.51 48.62 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.956 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.671 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.3 OUTLIER -50.1 -34.62 22.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.296 179.966 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.5 ' HG3' ' CD ' ' B' ' 638' ' ' LYS . 2.0 tt0 -69.91 -34.62 73.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.623 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -76.02 -19.88 58.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.039 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.59 -52.43 63.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.4 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -72.14 -27.78 62.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 0.0 110.371 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.5 ' CD ' ' HG3' ' B' ' 634' ' ' GLN . 22.4 mtpp -80.85 -24.32 38.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.623 HD12 ' HB3' ' B' ' 635' ' ' SER . 10.7 mt -98.17 -11.81 22.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.731 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.55 -37.43 7.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.441 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -58.5 -30.69 67.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.618 ' HB1' ' HA ' ' A' ' 75' ' ' ILE . . . -63.1 -19.53 64.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.951 ' NE1' HG21 ' B' ' 654' ' ' VAL . 14.6 m-90 -91.7 -38.52 12.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 107.961 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.79 66.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 82.65 139.1 3.21 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.445 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -70.61 156.84 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.981 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 64.68 8.69 34.63 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.001 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 648' ' ' SER . . . . . 0.468 ' O ' ' N ' ' B' ' 652' ' ' GLN . 52.5 p -75.58 147.98 39.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 0.782 . . . . 0.0 110.0 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -49.78 -45.78 50.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -57.89 -61.71 2.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.731 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 10.3 t80 -58.98 -30.67 68.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.468 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.7 mt-30 -58.67 -53.68 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.84 -24.73 50.41 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.504 1.128 . . . . 0.0 110.963 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.951 HG21 ' NE1' ' B' ' 643' ' ' TRP . 48.6 t -80.41 -47.36 21.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.555 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.9 OUTLIER -50.06 -49.95 49.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.47 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 7.2 pt20 -66.39 -35.5 80.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.5 mtmt -66.75 -28.46 68.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.806 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 60.1 t-105 -75.24 -55.58 5.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.556 1.16 . . . . 0.0 108.016 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.022 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -62.47 -30.84 71.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.48 -89.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.491 HG21 ' OE2' ' A' ' 67' ' ' GLU . 46.6 p -50.34 -24.88 3.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.393 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.806 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.4 -84.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.022 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -26.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.423 179.982 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.462 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 9.8 tp10 -65.76 -49.87 66.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.253 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.853 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.7 tm? -79.09 -26.51 42.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -71.86 -56.71 5.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.477 ' CG ' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -58.67 -42.71 89.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.477 ' N ' ' CG ' ' B' ' 667' ' ' ASN . . . -58.74 -43.75 90.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.852 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -61.29 -40.16 93.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 109.346 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -62.74 -52.32 63.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -70.84 -25.81 63.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.75 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.0 OUTLIER -75.94 -43.41 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.687 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -80.7 -16.66 53.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.4 OUTLIER -70.62 -26.83 63.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.628 HG21 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -105.6 -11.51 16.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.391 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.983 HG21 HG13 ' B' ' 618' ' ' ILE . 10.1 mt -94.86 -53.11 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.877 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 96.6 p -43.81 -30.81 0.71 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.99 -34.82 78.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.972 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.804 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.327 -0.619 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.21 -44.29 63.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.5 t -69.36 -31.72 70.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.415 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.794 HD13 HG23 ' A' ' 75' ' ' ILE . 15.6 mt -73.11 -56.48 5.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.447 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -54.19 -27.63 35.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.422 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.21 -34.88 77.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.335 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 63.4 mm-40 -99.43 -45.71 5.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.3 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.77 -46.99 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.64 -28.58 7.0 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.134 . . . . 0.0 110.978 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -85.64 -31.29 22.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.771 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.688 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.5 t80 -72.94 -55.14 7.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 111.029 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -38.07 -37.51 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.265 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.3 ttt180 -65.96 -44.14 85.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.688 HD12 ' HA ' ' A' ' 17' ' ' PHE . 17.5 mt -63.22 -48.0 89.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.542 ' HB3' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.95 -51.67 69.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.05 -52.23 50.5 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.84 -32.49 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.754 . . . . 0.0 109.33 179.938 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.66 HD23 HG13 ' B' ' 625' ' ' ILE . 3.2 mt -61.12 -41.25 96.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.5 ' CE ' ' HG3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -74.41 -38.06 63.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -58.9 -44.61 91.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.498 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 57.2 mm-40 -68.95 -44.87 72.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 43.1 mt -56.16 -57.11 9.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -55.89 -39.59 71.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -54.47 -47.64 72.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.873 HG13 HD12 ' B' ' 618' ' ' ILE . 30.1 t -66.41 -55.17 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.455 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 13.3 mt-10 -45.46 -44.31 12.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.34 -54.58 9.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.04 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.615 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.63 -42.71 68.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.366 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.431 ' HB1' ' OE1' ' A' ' 39' ' ' GLN . . . -53.72 -29.79 40.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.27 -48.67 32.77 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.412 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 1.4 m -67.23 -23.28 65.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 0.0 109.987 -179.97 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.63 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -78.66 -64.5 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.972 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.444 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.9 OUTLIER -51.28 -21.97 2.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.406 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -89.75 -11.68 63.43 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.429 1.08 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.525 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -128.72 100.18 5.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 0.782 . . . . 0.0 110.342 179.939 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.597 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 51.7 m95 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 108.031 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.597 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.28 -65.53 2.32 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.493 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 6.9 p -52.06 -28.37 17.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 110.435 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.613 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -71.32 -52.45 18.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.784 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -74.52 -60.82 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.2 OUTLIER -40.38 -42.6 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.256 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -71.9 -42.88 66.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.575 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -57.47 -59.56 4.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.784 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.48 -37.44 38.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.976 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.1 t -57.64 -54.39 32.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.404 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -63.01 -49.77 73.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 110.321 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.696 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -56.57 -38.43 71.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.983 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.446 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 3.0 mm-40 -60.67 -55.77 29.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.456 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 23.3 mm-40 -54.33 -31.06 53.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 110.262 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.499 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -77.79 -30.34 51.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.732 ' HB1' ' HE3' ' A' ' 65' ' ' LYS . . . -55.94 -38.07 69.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.639 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -66.14 -44.02 85.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.289 179.976 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.6 mmmt -60.81 -33.63 73.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.427 ' HA ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -76.31 -40.99 50.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.283 -179.966 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.732 ' HE3' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -59.23 -47.45 85.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -55.76 22.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.654 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -56.82 -27.3 59.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.325 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.542 HD22 ' HB3' ' A' ' 21' ' ' SER . 6.7 mt -73.78 -54.86 7.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.539 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -64.24 -48.7 74.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.947 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -49.48 -46.49 48.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.654 HD12 ' HG2' ' A' ' 67' ' ' GLU . 14.8 mt -73.65 -54.7 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.4 p -57.06 -19.02 16.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 69' ' ' ASP . 20.1 m -92.4 -33.66 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.375 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -48.43 -54.54 13.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.794 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -59.1 -46.7 91.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.28 -42.25 63.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.65 -16.45 57.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.598 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.51 -24.67 67.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.66 18.48 6.07 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.804 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 3.8 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.492 0.76 . . . . 0.0 109.245 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.481 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.84 -49.1 77.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.76 -19.25 31.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.48 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.59 -51.9 11.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.644 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -56.88 -51.06 70.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -29.6 53.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.566 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -73.75 -36.1 65.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.923 HG13 HG21 ' B' ' 676' ' ' ILE . 29.8 mm -64.34 -50.39 76.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -49.56 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.98 -32.04 26.33 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 111.023 179.939 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.566 ' ND2' ' O ' ' B' ' 617' ' ' ALA . 19.1 m-80 -75.7 -31.87 59.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 0.802 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.888 HG22 HD22 ' B' ' 669' ' ' LEU . 46.6 t -65.79 -56.29 15.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 50.4 p -63.62 -34.72 78.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.438 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.504 ' O ' HD12 ' B' ' 628' ' ' LEU . 14.7 m -53.22 -41.86 65.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.0 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.66 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -74.92 -38.85 44.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -56.71 -52.27 65.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.588 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 627' ' ' SER . . . . . 0.4 ' O ' ' HB3' ' B' ' 630' ' ' ASP . 0.9 OUTLIER -72.95 -40.41 65.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.962 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.504 HD12 ' O ' ' B' ' 624' ' ' SER . 8.6 mt -51.86 -50.89 60.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.708 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -62.42 -36.2 81.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 630' ' ' ASP . . . . . 0.4 ' HB3' ' O ' ' B' ' 627' ' ' SER . 12.1 t0 -63.26 -33.34 75.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -76.76 -41.53 44.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.482 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -73.18 -38.43 54.42 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.666 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.2 OUTLIER -51.41 -33.8 31.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 0.76 . . . . 0.0 109.337 -179.967 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.404 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 9.4 mm-40 -71.57 -27.62 63.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.647 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -80.94 -33.6 33.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.968 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -43.75 -40.05 4.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.409 HG23 ' H ' ' B' ' 637' ' ' THR . 0.7 OUTLIER -74.36 -36.25 63.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.387 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' B' ' 635' ' ' SER . 12.9 mtmt -71.58 -29.95 65.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.647 HD22 ' O ' ' B' ' 635' ' ' SER . 2.3 mm? -90.94 -19.05 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.594 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.0 -37.43 9.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.531 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.05 -28.81 66.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.517 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -64.14 -29.45 70.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.966 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.8 m-90 -80.74 -38.57 28.48 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.34 47.88 0.07 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.478 1.112 . . . . 0.0 111.011 -179.954 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 112.91 161.32 14.9 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.523 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -106.39 69.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 0.747 . . . . 0.0 110.021 179.975 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . 168.97 -28.85 0.15 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -53.36 150.34 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.064 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 -50.17 -39.74 44.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.271 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -49.08 -74.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.451 1.095 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.594 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.3 t80 -50.97 -35.73 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 2.4 mt-30 -57.29 -53.83 53.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.4 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -56.0 -24.39 42.52 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.966 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.6 t -80.16 -45.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.49 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.57 -44.84 47.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.692 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -67.48 -34.64 77.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.4 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 84.3 mttt -68.07 -35.8 78.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.825 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.4 t-105 -70.1 -54.97 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 108.047 179.954 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 0.995 ' O ' HG22 ' B' ' 663' ' ' THR . 26.8 t70 -64.73 -30.94 71.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.692 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.76 -87.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.35 179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.427 HG23 ' H ' ' B' ' 661' ' ' THR . 43.9 p -50.87 -24.24 3.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.403 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.825 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.49 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 663' ' ' THR . . . . . 0.995 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.02 -28.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 110.384 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.499 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 13.7 tp10 -62.71 -50.4 71.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.884 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.23 -30.64 48.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.233 -179.951 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -66.15 -49.23 68.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.486 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.4 m-20 -61.93 -52.96 61.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.696 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -50.5 -44.12 55.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.067 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.888 HD22 HG22 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -60.19 -39.5 86.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -63.74 -51.79 63.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -71.22 -25.74 62.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.631 HD13 ' C ' ' B' ' 672' ' ' LEU . 0.9 OUTLIER -75.94 -41.53 51.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.736 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -83.35 -16.71 45.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 12.6 mmm-85 -70.63 -28.67 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.613 HG21 ' HB3' ' A' ' 49' ' ' ALA . 91.4 m -103.65 -10.82 18.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.923 HG21 HG13 ' B' ' 618' ' ' ILE . 11.5 mt -95.82 -53.75 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.566 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 15.5 t -45.09 -30.96 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.988 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.24 -27.59 69.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.988 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.644 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.97 -46.08 37.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.87 -34.21 76.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.406 179.955 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.962 HD23 ' OE2' ' A' ' 13' ' ' GLU . 45.4 mt -65.1 -56.02 15.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.518 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.76 -26.42 61.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.43 -40.5 73.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 110.298 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.962 ' OE2' HD23 ' A' ' 10' ' ' LEU . 1.1 pt-20 -93.62 -28.24 16.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.667 ' HB2' HD11 ' B' ' 639' ' ' LEU . . . -71.2 -33.04 69.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.04 -33.02 86.13 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.009 179.96 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -77.98 -29.09 49.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 0.753 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.665 ' HA ' HD12 ' A' ' 20' ' ' ILE . 88.8 t80 -75.92 -56.87 4.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -37.08 -37.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.13 -44.94 78.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.665 HD12 ' HA ' ' A' ' 17' ' ' PHE . 17.2 mt -63.07 -45.03 99.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.477 ' HA ' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -53.59 -54.59 35.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.016 179.963 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.7 -46.69 93.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.43 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 1.2 m-20 -59.64 -35.34 74.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.638 HD23 HG13 ' B' ' 625' ' ' ILE . 3.6 mt -65.93 -45.71 80.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.4 OUTLIER -69.91 -37.88 76.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.969 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.442 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.6 m -59.59 -57.0 14.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 33.9 mm-40 -57.14 -47.62 80.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.267 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.607 HG21 ' HE2' ' A' ' 65' ' ' LYS . 6.0 mt -52.83 -39.6 32.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.83 -40.94 92.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.442 ' HG2' ' O ' ' A' ' 26' ' ' THR . 65.1 mm-40 -54.64 -50.03 69.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.856 HG21 HD21 ' B' ' 669' ' ' LEU . 25.5 t -61.47 -57.63 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.401 ' HG2' ' NE2' ' A' ' 58' ' ' GLN . 4.8 mt-10 -47.71 -37.24 12.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.8 -55.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.988 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.474 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.13 -45.29 68.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.428 179.978 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.435 ' HB1' ' OE1' ' A' ' 39' ' ' GLN . . . -51.33 -23.54 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.338 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.07 -44.7 73.39 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 111.038 179.972 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.9 m -71.55 -22.98 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.984 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.773 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -77.59 -67.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.347 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.495 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -53.38 -18.8 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.34 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -83.47 2.1 87.71 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.475 1.109 . . . . 0.0 111.044 179.927 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.571 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 9.3 tt0 -158.26 117.14 3.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.571 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 56.7 m95 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 107.993 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.549 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.59 -67.35 1.92 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 22.0 p -53.31 -28.51 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 0.0 110.452 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.694 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -71.21 -49.67 41.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.872 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.93 -52.94 14.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -43.47 -56.04 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.549 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -60.22 -33.12 71.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.575 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -72.65 -33.21 66.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.872 HG23 ' O ' ' A' ' 50' ' ' ALA . 12.1 t -76.7 -42.03 33.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.549 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.41 -52.06 64.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.533 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.1 OUTLIER -58.3 -47.1 84.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.241 -179.961 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.566 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -64.76 -41.94 95.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.478 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -58.89 -57.47 12.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.319 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.408 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 3.0 mm-40 -52.63 -34.34 50.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.438 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.03 -29.31 49.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 58' ' ' GLN . . . -56.39 -29.61 61.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.625 ' ND2' ' N ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -79.29 -41.63 27.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.78 -39.95 68.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.541 ' NE2' HD11 ' B' ' 629' ' ' LEU . 2.2 mm100 -74.24 -50.42 19.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.607 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -51.35 -32.29 25.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -74.71 -53.61 8.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.435 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 1.4 mp0 -60.9 -23.61 65.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.691 HD23 ' HZ3' ' B' ' 658' ' ' TRP . 66.7 mt -71.8 -61.12 1.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.17 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.8 OUTLIER -59.41 -50.96 71.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.955 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.526 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -50.57 -47.48 57.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.526 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 89.7 mt -71.44 -52.68 24.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.44 1.088 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 m -56.3 -24.36 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 179.986 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.494 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -90.52 -31.42 16.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -55.29 -21.36 14.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.736 HD12 HD12 ' B' ' 639' ' ' LEU . 6.2 mm -74.5 -53.61 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -26.84 6.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -77.25 -25.69 51.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -65.79 -22.58 66.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.76 18.52 8.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.966 179.957 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.518 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.2 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.491 0.759 . . . . 0.0 109.293 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.562 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -62.29 -38.82 90.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.316 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.96 -18.42 30.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 109.349 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.466 ' O ' HG21 ' A' ' 34' ' ' THR . . . -53.29 -54.83 30.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.81 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.7 -52.06 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.74 -30.66 45.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.453 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.29 -39.36 68.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.921 ' O ' HG23 ' B' ' 622' ' ' VAL . 40.6 mm -60.43 -46.68 94.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -53.6 -58.45 7.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.33 -36.97 85.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.042 179.947 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 27.1 m-80 -72.08 -32.61 67.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.921 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.5 t -61.74 -55.08 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 43.7 p -64.52 -34.31 77.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.49 ' O ' ' CG ' ' B' ' 628' ' ' LEU . 75.8 m -53.51 -42.53 67.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.987 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.641 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -74.64 -39.8 47.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -58.06 -48.6 79.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.64 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -75.45 -39.77 58.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.037 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.49 ' CG ' ' O ' ' B' ' 624' ' ' SER . 10.5 mt -52.94 -52.85 56.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.716 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -59.48 -35.14 73.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.44 -34.93 78.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -76.98 -40.28 47.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.549 ' CA ' HD13 ' A' ' 20' ' ' ILE . . . -70.81 -39.06 65.77 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.642 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -52.34 -36.06 52.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 0.765 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.545 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 7.3 mt-30 -67.35 -25.57 66.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 110.309 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.484 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -83.73 -36.62 23.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 0.0 110.002 -179.983 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -43.79 -53.64 5.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -61.93 -27.01 68.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.35 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.545 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.9 mttp -77.98 -45.12 24.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.736 HD12 HD12 ' A' ' 75' ' ' ILE . 2.9 mm? -74.19 -16.4 60.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.319 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.724 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -38.51 5.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.439 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -64.96 -28.7 69.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.626 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -59.8 -39.22 84.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.989 ' NE1' HG21 ' B' ' 654' ' ' VAL . 25.4 m-90 -74.3 -8.05 54.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 108.034 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 113.15 18.71 7.1 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.439 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 125.35 169.6 12.93 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.566 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 86.5 p -97.25 -17.95 19.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.044 179.944 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -91.96 18.23 54.2 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.497 1.123 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.84 140.88 41.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.017 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -56.52 -24.07 44.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -58.43 -72.14 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.724 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.6 t80 -50.89 -30.61 15.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.045 179.941 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.433 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 1.9 mt-30 -57.75 -55.73 31.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.255 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 653' ' ' GLY . . . . . 0.482 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.12 34.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.989 HG21 ' NE1' ' B' ' 643' ' ' TRP . 22.2 t -79.3 -42.63 23.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 0.755 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 655' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.19 -54.99 24.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.552 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.3 pm0 -63.93 -35.88 82.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.339 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.411 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.2 OUTLIER -65.79 -28.86 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.968 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.818 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 61.9 t-105 -76.18 -55.31 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.03 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -64.09 -28.56 69.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.995 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.552 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.88 -89.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.438 HG23 ' H ' ' B' ' 661' ' ' THR . 41.2 p -51.1 -23.94 3.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.951 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.818 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.19 -83.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.03 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.35 -28.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.983 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.438 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 27.1 tp10 -62.29 -49.46 75.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.102 . . . . 0.0 110.34 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.844 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -78.8 -32.45 46.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.79 -48.71 73.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.41 ' CG ' ' O ' ' B' ' 663' ' ' THR . 17.6 m120 -63.31 -52.54 61.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.566 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -50.54 -43.42 56.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.865 HD22 HG22 ' B' ' 622' ' ' VAL . 1.0 OUTLIER -60.26 -45.72 92.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.514 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -57.21 -53.85 53.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 671' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.3 t30 -69.36 -24.79 63.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.841 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.8 tm? -74.99 -43.39 54.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.786 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -82.27 -20.54 37.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.514 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.8 mmt180 -70.23 -28.31 65.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.694 HG21 ' CB ' ' A' ' 49' ' ' ALA . 27.3 m -105.6 -10.38 16.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.405 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.854 HG21 HG13 ' B' ' 618' ' ' ILE . 5.3 mt -95.66 -52.85 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.81 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 47.0 t -45.8 -29.57 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.96 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.438 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -69.27 -24.14 63.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.357 179.974 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.508 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 0 0 . 1 . 026 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.33 -48.0 83.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -65.28 -38.38 90.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.421 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.576 HD21 ' HB3' ' B' ' 641' ' ' ALA . 43.0 mt -70.41 -44.52 67.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -29.58 69.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 -179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -31.8 72.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.503 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.0 mt-10 -99.12 -41.84 7.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.588 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -56.61 -56.37 22.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.9 -31.77 10.73 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -77.93 -30.65 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.639 ' HA ' HD12 ' A' ' 20' ' ' ILE . 93.7 t80 -74.41 -56.07 5.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -38.03 -35.73 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.17 -46.84 69.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.639 HD12 ' HA ' ' A' ' 17' ' ' PHE . 20.9 mt -59.8 -44.08 93.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.474 ' HB3' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -61.25 -50.88 71.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.997 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.79 -47.39 86.19 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.15 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.629 ' CB ' HD21 ' B' ' 628' ' ' LEU . 68.2 m-20 -66.34 -45.08 81.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.978 HD23 HD11 ' A' ' 68' ' ' LEU . 14.4 tp -56.08 -43.71 78.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.93 -40.87 78.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.715 HG23 HE22 ' A' ' 30' ' ' GLN . 1.2 m -58.95 -45.74 89.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.36 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.436 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 83.8 mm-40 -62.72 -48.09 80.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.857 HD13 ' NZ ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -53.55 -54.58 17.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 179.964 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.407 ' N ' HG22 ' A' ' 28' ' ' ILE . 0.2 OUTLIER -56.38 -35.21 67.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 -179.946 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.715 HE22 HG23 ' A' ' 26' ' ' THR . 0.0 OUTLIER -62.33 -40.71 97.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.273 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.757 HG21 HD21 ' B' ' 669' ' ' LEU . 7.1 t -71.96 -53.66 19.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.402 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 2.7 mt-10 -49.19 -41.77 37.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -55.04 7.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.032 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.434 HG22 HD11 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.53 -43.65 68.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.567 1.167 . . . . 0.0 110.435 -179.999 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -52.79 -28.68 23.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.408 ' HA2' ' NE2' ' A' ' 39' ' ' GLN . . . -52.85 -39.39 55.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.478 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.5 OUTLIER -76.41 -14.26 60.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 0.774 . . . . 0.0 109.996 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.806 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -90.4 -61.15 1.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.457 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.4 OUTLIER -50.38 -27.63 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.11 -7.73 76.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.445 1.091 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.569 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -130.08 100.02 5.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.456 0.739 . . . . 0.0 110.249 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.748 ' CH2' ' HB2' ' B' ' 679' ' ' ALA . 67.2 m95 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 107.978 179.993 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.569 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.607 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.37 1.61 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.6 p -62.86 -28.11 69.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 110.359 -179.984 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.699 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -67.33 -50.3 60.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.876 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.55 -56.91 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 47' ' ' GLY . 0.5 OUTLIER -40.37 -49.56 2.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.328 179.953 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.91 -48.3 71.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.416 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -56.76 -28.98 62.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 50' ' ' ALA . 40.9 t -74.08 -51.36 24.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.6 t -52.52 -54.68 14.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -56.18 -51.16 69.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.503 ' CE2' HG12 ' A' ' 31' ' ' VAL . 2.2 t80 -56.83 -47.11 81.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.463 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 0.7 OUTLIER -53.98 -58.36 7.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.324 179.96 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -51.21 -36.01 39.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.447 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -72.92 -33.23 65.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.605 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.88 -57.25 13.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.8 m120 -49.09 -51.74 29.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.986 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.9 mmmt -51.12 -35.38 35.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.439 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -77.44 -32.15 54.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.957 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.857 ' NZ ' HD13 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -71.98 -38.34 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.973 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -69.99 -41.39 74.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.541 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.4 OUTLIER -76.74 -25.35 53.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.978 HD11 HD23 ' A' ' 24' ' ' LEU . 12.9 mt -71.24 -40.1 71.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -50.98 12.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.506 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 10.5 pt-20 -47.47 -46.49 26.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.503 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 24.9 mt -70.78 -36.86 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.12 -30.1 71.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.017 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.06 -29.57 18.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -50.01 -29.12 8.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.863 HG22 HG13 ' A' ' 80' ' ' VAL . 5.8 mm -74.56 -49.44 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.6 -39.21 49.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 110.306 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -77.17 -20.27 55.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.515 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -66.7 -24.27 66.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.947 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.96 16.27 7.43 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.863 HG13 HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.521 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -64.55 -52.36 58.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.3 -16.03 41.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.467 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.91 -51.17 13.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.775 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.46 -47.48 85.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.61 -31.64 37.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.031 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.551 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -73.25 -41.06 64.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.975 HG13 HG21 ' B' ' 676' ' ' ILE . 29.1 mm -59.26 -48.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 619' ' ' GLN . . . . . 0.412 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -52.61 -66.63 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 620' ' ' GLY . . . . . 0.416 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.07 -32.53 28.04 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.575 ' HB3' HG23 ' A' ' 31' ' ' VAL . 37.0 m-80 -75.83 -32.88 59.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.871 HG23 ' O ' ' B' ' 618' ' ' ILE . 45.2 t -62.23 -55.76 21.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 21.7 p -64.68 -31.14 72.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.516 ' O ' HD12 ' B' ' 628' ' ' LEU . 36.2 m -56.21 -43.85 78.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 0.0 110.029 -179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.779 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.16 -38.34 74.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.5 t-160 -59.24 -49.39 78.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.559 -179.939 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.28 -35.76 63.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.956 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.791 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.7 mt -58.23 -48.18 81.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.682 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -66.17 -35.61 80.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -63.94 -32.42 73.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 29.3 mm-40 -77.89 -40.77 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.455 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -72.31 -39.35 57.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.558 1.161 . . . . 0.0 111.019 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -51.41 -36.26 42.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.317 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.468 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 2.6 mt-30 -69.58 -25.87 64.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.253 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.679 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -84.7 -32.26 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.026 -179.986 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -48.57 -51.81 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.446 HG22 ' H ' ' B' ' 637' ' ' THR . 0.1 OUTLIER -67.83 -23.43 65.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 110.409 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.503 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 2.5 mmmt -81.3 -34.9 31.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.679 HD22 ' O ' ' B' ' 635' ' ' SER . 1.5 mm? -87.39 -15.2 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.696 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.74 -34.71 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.576 ' HB3' HD21 ' A' ' 10' ' ' LEU . . . -65.1 -30.38 71.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.609 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.9 -20.86 64.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.947 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.7 m-90 -91.61 -12.72 33.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 108.003 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.61 8.27 6.41 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.453 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 122.58 152.38 8.58 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.935 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.532 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 4.8 t -73.65 163.8 27.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.82 2.36 29.36 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 33.7 p -84.04 147.77 27.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.752 . . . . 0.0 109.982 -179.985 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 649' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 4.2 tp10 -49.69 -50.95 41.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.133 . . . . 0.0 110.295 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.06 -71.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.696 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 10.9 t80 -48.86 -37.96 21.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.421 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.8 mm-40 -55.39 -52.95 61.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -58.25 -23.79 53.87 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 110.972 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.947 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.1 t -80.38 -46.77 21.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 0.755 . . . . 0.0 109.268 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.506 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.42 -45.89 56.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.405 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.49 -40.42 89.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.991 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -62.86 -28.97 70.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.849 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 70.3 t-105 -74.4 -56.82 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.007 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 0.974 ' O ' HG22 ' B' ' 663' ' ' THR . 9.6 t70 -61.91 -29.88 70.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.944 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.92 -91.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.412 ' H ' HG23 ' B' ' 661' ' ' THR . 50.2 p -50.14 -24.52 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.849 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.31 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.35 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 663' ' ' THR . . . . . 0.974 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -48.1 -23.76 0.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 10.4 tp10 -67.47 -49.56 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 110.299 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.869 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.5 tm? -78.68 -25.09 44.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -73.68 -58.2 3.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.482 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -57.57 -42.69 83.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.482 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -58.74 -46.3 87.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.941 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.821 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.7 OUTLIER -58.6 -37.94 76.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 670' ' ' GLN . . . . . 0.534 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.5 mm100 -63.41 -52.95 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 671' ' ' ASN . . . . . 0.429 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 6.4 t30 -70.75 -25.4 62.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.744 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.2 tm? -76.24 -43.19 43.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.717 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -82.39 -17.02 46.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 674' ' ' ARG . . . . . 0.534 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -71.63 -26.42 62.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.986 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.699 HG21 ' CB ' ' A' ' 49' ' ' ALA . 19.4 m -105.94 -9.92 16.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.396 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.975 HG21 HG13 ' B' ' 618' ' ' ILE . 11.3 mt -97.22 -51.48 10.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.775 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 29.6 t -41.49 -29.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.444 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 7.9 pt-20 -69.24 -40.92 77.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.748 ' HB2' ' CH2' ' A' ' 42' ' ' TRP . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 027 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.06 -47.31 86.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.96 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.52 -38.79 90.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 110.382 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.529 HD22 ' HB2' ' B' ' 642' ' ' ALA . 40.8 mt -70.26 -44.68 67.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.03 -28.95 69.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.81 -38.87 92.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -95.01 -42.66 8.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' HD21 ' B' ' 639' ' ' LEU . . . -55.03 -49.77 70.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.57 -41.62 42.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.443 1.089 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -72.34 -30.94 65.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.875 ' HA ' HD12 ' A' ' 20' ' ' ILE . 89.3 t80 -74.53 -53.95 8.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 111.042 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -40.51 -36.64 0.6 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.13 -39.67 75.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.875 HD12 ' HA ' ' A' ' 17' ' ' PHE . 14.8 mt -65.14 -42.35 94.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 21' ' ' SER . . . . . 0.683 ' HA ' HD11 ' A' ' 68' ' ' LEU . 5.1 t -61.76 -45.66 92.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.025 180.0 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -65.07 -51.66 48.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.551 1.157 . . . . 0.0 111.011 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.584 ' CB ' HD21 ' B' ' 628' ' ' LEU . 5.7 m-20 -60.18 -49.76 76.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.909 ' HA ' HD13 ' B' ' 628' ' ' LEU . 17.6 tp -50.85 -45.39 59.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.4 -43.04 91.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.408 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -52.26 -53.97 37.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -58.89 -46.44 87.85 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.303 179.977 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.511 HG12 HD21 ' B' ' 665' ' ' LEU . 44.1 mt -53.26 -40.24 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -66.21 -41.01 90.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 30' ' ' GLN . . . . . 0.409 ' O ' ' HB ' ' A' ' 34' ' ' THR . 59.7 mm-40 -54.46 -50.93 66.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.847 HG21 HD21 ' B' ' 669' ' ' LEU . 47.1 t -62.4 -56.43 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.237 -179.96 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -46.88 -38.02 9.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.137 . . . . 0.0 110.323 -179.945 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -54.03 5.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.96 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.806 HG23 ' HB1' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.0 -45.04 67.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 110.363 -179.928 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.426 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -51.95 -34.67 43.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.81 -47.72 18.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.991 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 37' ' ' SER . . . . . 0.411 ' O ' HG13 ' B' ' 611' ' ' ILE . 47.5 m -67.34 -33.4 75.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.998 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.525 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -65.14 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.463 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.9 OUTLIER -51.41 -22.32 2.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.24 1.95 83.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.43 1.082 . . . . 0.0 110.957 -179.947 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.641 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 2.7 tm0? -145.22 101.02 3.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 0.753 . . . . 0.0 110.323 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.651 ' CD1' ' HA2' ' A' ' 47' ' ' GLY . 56.4 m95 . . . . . 0 C--N 1.326 -0.455 0 N-CA-C 107.933 -1.136 . . . . 0.0 107.933 -179.976 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.513 ' CB ' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.651 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -73.48 -66.72 1.95 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.563 1.164 . . . . 0.0 111.02 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.463 ' O ' ' HB2' ' A' ' 52' ' ' ALA . 51.6 p -50.14 -26.3 4.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 0.794 . . . . 0.0 110.394 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.822 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -77.9 -47.16 19.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.161 . . . . 0.0 109.354 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.73 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.57 -59.97 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.648 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -42.7 -32.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.938 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.463 ' HB2' ' O ' ' A' ' 48' ' ' THR . . . -73.86 -44.31 55.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -62.87 -57.11 11.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.73 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -53.92 -37.35 33.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 179.95 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.648 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.2 t -59.82 -55.12 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.428 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -61.9 -50.42 72.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.336 179.949 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.669 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.7 OUTLIER -55.12 -42.93 73.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.412 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 7.0 mm-40 -55.0 -58.48 7.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 -179.966 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.633 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.7 mm-40 -55.19 -27.99 49.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.944 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.46 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.53 -27.6 29.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.896 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.04 -59.58 4.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.957 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.633 ' ND2' ' O ' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -54.51 -51.23 65.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 63' ' ' LYS . . . . . 0.753 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.7 OUTLIER -54.04 -34.56 60.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.247 -179.981 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.515 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.75 -36.84 59.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.313 179.972 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.896 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.17 -39.29 75.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -63.24 -50.59 69.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.791 ' OE2' HD11 ' A' ' 71' ' ' ILE . 2.8 tp10 -72.11 -29.35 63.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.75 HD12 ' HZ3' ' B' ' 658' ' ' TRP . 10.6 tp -75.56 -36.62 60.35 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.087 . . . . 0.0 109.348 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 24.9 t70 -77.87 -51.17 10.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.7 pt-20 -50.22 -46.97 55.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.791 HD11 ' OE2' ' A' ' 67' ' ' GLU . 70.8 mt -59.87 -45.56 94.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.946 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 87.8 p -66.17 -22.53 66.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 109.99 -179.976 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.493 ' HA ' ' HD3' ' A' ' 76' ' ' ARG . 1.3 m -91.81 -23.12 19.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.417 ' N ' ' O ' ' A' ' 70' ' ' GLU . 2.5 m120 -66.1 -22.91 66.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.774 HG22 HG13 ' A' ' 80' ' ' VAL . 16.6 mm -67.41 -57.58 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.493 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -51.82 -30.9 25.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.99 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -76.24 -16.68 59.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 -179.963 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.568 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -78.54 -16.68 57.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.49 13.47 11.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.966 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.774 HG13 HG22 ' A' ' 75' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.515 0.773 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.661 HD13 ' O ' ' B' ' 611' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -76.69 -57.2 3.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.33 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -75.66 -17.62 59.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.806 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -49.47 -51.3 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.847 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -53.32 -53.4 51.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.952 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.28 -30.17 37.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.492 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.72 -36.71 65.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.892 HG13 HG21 ' B' ' 676' ' ' ILE . 27.6 mm -62.92 -46.75 95.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -54.54 -57.46 11.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 620' ' ' GLY . . . . . 0.406 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -60.87 -39.29 96.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.624 ' HB3' HG23 ' A' ' 31' ' ' VAL . 41.3 m-20 -69.05 -30.25 68.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.885 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.4 t -66.81 -55.17 19.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 22.1 p -64.11 -32.67 74.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.444 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 70.2 m -54.36 -44.76 72.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.642 HG13 HD12 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -69.94 -32.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.966 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.5 t-160 -63.87 -47.76 79.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 109.624 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 2.1 m -76.06 -34.67 59.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.987 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.909 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.6 mt -59.73 -46.39 89.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.731 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -67.37 -33.98 76.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -32.49 74.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 45.5 mm-40 -78.31 -38.67 41.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.438 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -74.42 -38.11 45.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -51.5 -33.33 31.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -71.2 -30.13 66.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.545 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -83.61 -18.93 36.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.998 -179.947 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -52.54 62.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.417 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -69.83 -34.89 74.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 0.0 110.413 179.957 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.475 ' NZ ' ' HB2' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -74.46 -26.31 59.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.987 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.598 HD21 ' N ' ' A' ' 14' ' ' ALA . 33.1 mt -94.42 -13.64 26.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.787 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.89 -35.34 4.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.441 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.54 -31.59 69.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.568 ' O ' ' HB2' ' A' ' 78' ' ' ALA . . . -62.3 -19.51 63.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.248 -179.936 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.1 m-90 -92.7 -39.53 11.22 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.63 68.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 74.18 139.69 0.54 Allowed Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.957 -0.857 . . . . 0.0 110.957 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.3 p -70.09 159.09 34.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.757 . . . . 0.0 109.989 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.68 6.16 48.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 648' ' ' SER . . . . . 0.434 ' O ' ' CG ' ' B' ' 652' ' ' GLN . 34.4 p -78.17 150.31 33.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.021 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 649' ' ' GLU . . . . . 0.461 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 12.8 pt-20 -52.22 -51.01 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.66 -71.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.787 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 11.3 t80 -48.76 -36.61 16.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 652' ' ' GLN . . . . . 0.461 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.7 mm-40 -55.95 -54.59 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.52 -24.2 38.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.133 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 25.5 t -80.61 -46.4 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.557 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.31 -46.11 55.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.338 179.958 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.627 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.0 OUTLIER -65.73 -36.16 82.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.983 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 657' ' ' LYS . . . . . 0.453 ' CB ' ' OE2' ' A' ' 67' ' ' GLU . 25.1 mttt -66.62 -34.99 79.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.789 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 66.4 t-105 -67.72 -56.65 8.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 107.981 -179.949 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 1.006 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.83 -29.18 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.971 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.627 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.06 -89.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.753 HG22 ' HG2' ' A' ' 63' ' ' LYS . 67.6 p -50.43 -25.35 3.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.789 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.74 -85.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 663' ' ' THR . . . . . 1.006 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -42.45 -33.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.435 179.976 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.46 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 23.3 tp10 -56.7 -49.07 76.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.646 HD13 ' HA ' ' A' ' 61' ' ' ALA . 3.7 tp -79.68 -37.49 35.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -55.9 -38.64 70.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.484 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -75.88 -48.06 22.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 -179.938 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.669 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -56.65 -46.35 81.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.847 HD21 HG21 ' A' ' 31' ' ' VAL . 0.9 OUTLIER -60.43 -47.78 84.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.985 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -52.94 63.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -60.54 -28.67 68.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.823 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.4 OUTLIER -71.17 -54.82 9.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.257 -179.997 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.805 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -64.1 -22.57 66.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.263 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -69.74 -32.66 71.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.984 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.822 HG21 ' CB ' ' A' ' 49' ' ' ALA . 87.6 m -106.84 -7.63 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 -179.987 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.892 HG21 HG13 ' B' ' 618' ' ' ILE . 4.1 mt -97.98 -53.28 8.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.847 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 14.6 t -45.11 -29.02 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.439 ' HG2' ' O ' ' B' ' 675' ' ' THR . 16.8 pt-20 -66.29 -24.84 66.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.263 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 028 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.403 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -52.98 -47.08 68.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.469 HG22 ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -68.8 -52.12 33.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 14' ' ' ALA . 53.2 mt -53.11 -55.51 23.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.418 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -54.42 -28.45 43.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.403 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.3 -30.65 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.311 -179.969 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.525 ' HA ' ' OD1' ' A' ' 16' ' ' ASN . 2.4 mp0 -94.29 -49.58 5.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.308 179.961 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 1.083 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -52.5 -35.59 53.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -69.15 -39.77 83.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 16' ' ' ASN . . . . . 0.525 ' OD1' ' HA ' ' A' ' 13' ' ' GLU . 0.2 OUTLIER -76.27 -26.48 55.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.685 ' CZ ' HG22 ' A' ' 71' ' ' ILE . 92.1 t80 -72.27 -54.62 9.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -38.4 -35.74 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.8 -44.32 81.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 20' ' ' ILE . . . . . 0.558 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.5 mt -64.44 -48.11 86.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 59.4 p -57.96 -54.87 42.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.87 -58.84 12.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 110.969 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 23' ' ' ASP . . . . . 0.62 ' CB ' HD21 ' B' ' 628' ' ' LEU . 3.2 m-20 -52.24 -48.61 65.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.884 ' HA ' HD13 ' B' ' 628' ' ' LEU . 15.1 tp -52.09 -39.53 59.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.795 ' CB ' ' HZ3' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -72.73 -37.58 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.22 -42.51 91.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.453 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.503 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 37.0 mm-40 -71.47 -43.41 66.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 28' ' ' ILE . . . . . 0.444 HG21 ' HE3' ' A' ' 65' ' ' LYS . 45.4 mt -58.83 -42.71 86.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.355 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.33 -39.46 85.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -56.22 -44.7 79.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 110.297 179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.902 HG13 HD12 ' B' ' 618' ' ' ILE . 32.1 t -65.84 -51.2 64.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.75 -42.1 16.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 110.298 179.943 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.05 -51.91 9.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 109.975 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.615 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.04 -44.22 67.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.513 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -53.12 -24.47 10.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.345 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.62 -53.4 32.73 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 70.5 m -61.96 -22.29 65.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.608 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.9 OUTLIER -79.46 -68.86 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.5 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -49.98 -31.37 12.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 -180.0 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -80.38 1.5 81.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 41' ' ' GLN . . . . . 0.73 ' HB3' HD12 ' B' ' 611' ' ' ILE . 0.1 OUTLIER -145.71 105.59 4.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.794 . . . . 0.0 110.257 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 42' ' ' TRP . . . . . 0.634 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 54.6 m95 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 107.967 179.984 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.44 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.634 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.55 -70.92 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.002 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.9 OUTLIER -56.97 -37.19 71.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 0.731 . . . . 0.0 110.376 -179.983 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.848 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -55.26 -49.2 72.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.353 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 50' ' ' ALA . . . . . 0.707 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.05 -55.24 5.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.532 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.0 OUTLIER -45.79 -49.93 14.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.995 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 52' ' ' ALA . . . . . 0.518 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -66.06 -23.42 66.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 53' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -78.23 -51.33 10.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 54' ' ' VAL . . . . . 0.707 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -64.77 -42.92 96.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.258 -179.965 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.541 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.5 OUTLIER -56.13 -52.29 52.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 56' ' ' ARG . . . . . 0.541 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 3.5 mtt180 -63.54 -45.42 90.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 57' ' ' PHE . . . . . 0.695 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -61.88 -36.82 82.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.991 -179.993 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 58' ' ' GLN . . . . . 0.497 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -61.28 -57.97 10.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 59' ' ' GLU . . . . . 0.475 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 3.3 mm-40 -54.97 -28.14 49.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.298 179.951 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.2 -28.49 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.507 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.74 -58.01 9.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 62' ' ' ASN . . . . . 0.762 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -50.76 -49.89 57.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 179.986 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.8 mtpp -49.58 -39.31 34.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 64' ' ' GLN . . . . . 0.418 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.99 -40.64 68.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.795 ' HZ3' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -57.73 -34.93 70.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 5.3 tm0? -71.69 -55.65 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.355 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 67' ' ' GLU . . . . . 0.552 ' OE2' HG21 ' B' ' 661' ' ' THR . 0.2 OUTLIER -57.38 -29.12 63.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -179.977 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 68' ' ' LEU . . . . . 0.685 HD21 HD23 ' A' ' 24' ' ' LEU . 1.2 mp -70.15 -57.84 4.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 69' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.3 t70 -62.43 -52.82 62.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.513 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -46.9 -46.56 21.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.685 HG22 ' CZ ' ' A' ' 17' ' ' PHE . 21.0 mt -72.76 -42.1 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.405 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 4.6 p -62.22 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 73' ' ' THR . . . . . 0.433 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.67 -31.07 15.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.967 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.481 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.9 m-80 -48.93 -32.0 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 1.083 HG21 ' HB2' ' A' ' 14' ' ' ALA . 5.6 mm -71.95 -47.1 57.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mpt_? -54.25 -43.1 70.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 110.268 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -74.52 -20.64 59.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.958 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 78' ' ' ALA . . . . . 0.539 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.17 -24.11 67.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.15 20.06 6.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.412 1.07 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 80' ' ' VAL . . . . . 0.817 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.445 0.732 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 611' ' ' ILE . . . . . 0.73 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -60.21 -36.83 78.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.51 -18.2 36.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 614' ' ' ALA . . . . . 0.482 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -60.62 -48.56 81.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 615' ' ' ALA . . . . . 0.683 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.84 -48.66 80.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -35.03 53.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 110.017 179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 617' ' ' ALA . . . . . 0.407 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -69.4 -44.92 70.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 618' ' ' ILE . . . . . 0.902 HD12 HG13 ' A' ' 31' ' ' VAL . 49.2 mm -54.29 -44.64 66.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -56.35 -63.4 1.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.53 -33.64 62.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.501 1.126 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 621' ' ' ASN . . . . . 0.642 ' HB3' HG23 ' A' ' 31' ' ' VAL . 18.7 m120 -74.75 -31.98 61.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 622' ' ' VAL . . . . . 0.893 HG23 ' O ' ' B' ' 618' ' ' ILE . 21.1 t -64.95 -55.94 18.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 23.5 p -64.58 -32.37 74.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 624' ' ' SER . . . . . 0.548 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.4 OUTLIER -55.1 -42.75 73.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.01 179.959 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 625' ' ' ILE . . . . . 0.701 HD13 HD11 ' B' ' 669' ' ' LEU . 0.7 OUTLIER -73.25 -35.3 46.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -61.3 -46.85 88.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.1 m -76.84 -37.81 54.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 628' ' ' LEU . . . . . 0.884 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.5 mt -55.98 -48.72 75.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 629' ' ' LEU . . . . . 0.702 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -65.47 -35.03 79.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 24.5 t0 -64.3 -34.1 77.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.06 -37.98 53.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 632' ' ' GLY . . . . . 0.459 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -74.47 -38.03 45.6 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 633' ' ' LYS . . . . . 0.628 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -53.97 -36.48 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 0.773 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 634' ' ' GLN . . . . . 0.417 ' O ' HG23 ' B' ' 637' ' ' THR . 59.1 mt-30 -70.43 -19.2 63.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 635' ' ' SER . . . . . 0.669 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.2 OUTLIER -90.94 -27.96 18.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 179.969 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 636' ' ' LEU . . . . . 0.479 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.9 OUTLIER -53.96 -42.83 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 637' ' ' THR . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -69.61 -64.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.133 . . . . 0.0 110.389 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 638' ' ' LYS . . . . . 0.669 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 2.8 pttt -53.08 -21.38 4.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 639' ' ' LEU . . . . . 0.641 HD12 ' HB3' ' B' ' 635' ' ' SER . 76.1 mt -96.81 -20.23 18.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 640' ' ' ALA . . . . . 0.559 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.33 -39.87 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 641' ' ' ALA . . . . . 0.426 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -54.27 -32.32 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 642' ' ' ALA . . . . . 0.503 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -60.57 -18.59 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 643' ' ' TRP . . . . . 0.96 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.4 m-90 -95.57 -12.73 25.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 108.003 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 129.57 -7.3 6.22 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 645' ' ' GLY . . . . . 0.426 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 154.65 -173.14 33.1 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 646' ' ' SER . . . . . 0.475 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.4 p -116.15 68.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 0.748 . . . . 0.0 110.009 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 172.34 -31.59 0.12 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.0 145.2 13.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.025 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -49.59 -37.27 26.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.43 -72.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 651' ' ' TYR . . . . . 0.559 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.6 t80 -51.89 -35.33 44.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 111.021 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -58.05 -53.9 53.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.86 -23.91 39.6 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.495 1.122 . . . . 0.0 111.034 179.981 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 654' ' ' VAL . . . . . 0.96 HG21 ' NE1' ' B' ' 643' ' ' TRP . 25.8 t -80.06 -46.9 21.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 655' ' ' GLN . . . . . 0.489 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.23 -46.74 54.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.287 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 656' ' ' GLN . . . . . 0.686 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.6 mp0 -64.71 -36.72 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.306 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -67.35 -33.44 75.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 658' ' ' TRP . . . . . 0.846 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 65.9 t-105 -72.13 -56.28 5.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 108.036 179.986 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 659' ' ' ASP . . . . . 0.974 ' O ' HG22 ' B' ' 663' ' ' THR . 4.4 t0 -63.53 -30.49 71.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 179.959 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 660' ' ' ALA . . . . . 0.686 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.3 -90.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 661' ' ' THR . . . . . 0.552 HG21 ' OE2' ' A' ' 67' ' ' GLU . 68.6 p -50.05 -24.9 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.405 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 662' ' ' ALA . . . . . 0.846 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.87 -84.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 663' ' ' THR . . . . . 0.974 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.63 -30.5 0.93 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.415 179.945 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.7 tp10 -60.38 -50.02 75.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 665' ' ' LEU . . . . . 0.807 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.32 -33.69 49.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -62.23 -48.23 80.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 667' ' ' ASN . . . . . 0.485 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.1 m-20 -64.79 -51.87 59.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 668' ' ' ALA . . . . . 0.695 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -50.96 -38.3 49.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 669' ' ' LEU . . . . . 0.885 HD21 HG21 ' A' ' 31' ' ' VAL . 1.7 mt -66.54 -44.88 81.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.67 -52.44 63.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -60.96 -28.31 68.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 672' ' ' LEU . . . . . 0.748 ' HG ' HD12 ' B' ' 676' ' ' ILE . 1.6 tp -74.95 -50.88 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 673' ' ' ALA . . . . . 0.689 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -68.76 -18.77 64.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.942 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.9 mtm180 -71.23 -33.35 69.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 675' ' ' THR . . . . . 0.848 HG21 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -106.3 -9.35 16.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 -179.969 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 676' ' ' ILE . . . . . 0.856 HG21 HG13 ' B' ' 618' ' ' ILE . 6.2 mt -96.29 -55.15 6.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 677' ' ' SER . . . . . 0.683 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 35.5 t -44.57 -29.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.989 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 678' ' ' GLU . . . . . 0.503 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -64.42 -29.35 70.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 679' ' ' ALA . . . . . 0.526 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -92.67 -62.81 1.32 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 110.279 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.452 ' CG ' ' CG ' ' A' ' 6' ' ' ASP . 20.2 mmt -145.76 177.32 8.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.465 ' HG2' ' H ' ' A' ' 5' ' ' THR . 0.0 OUTLIER -101.17 -70.52 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.937 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.917 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.0 OUTLIER -119.38 -3.44 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.414 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.527 ' C ' ' O ' ' A' ' 5' ' ' THR . 1.0 OUTLIER -29.78 124.19 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -45.68 -25.91 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.42 ' N ' ' C ' ' A' ' 6' ' ' ASP . . . -68.57 -47.63 66.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.2 t -68.83 -50.21 51.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 110.4 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.692 HD22 ' HB2' ' B' ' 642' ' ' ALA . 35.0 mt -53.63 -54.26 40.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.507 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -55.48 -36.74 66.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -65.84 -34.1 77.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -89.15 -39.29 13.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 1.024 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -61.69 -53.42 56.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -52.85 -35.05 46.47 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -77.45 -30.17 53.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 0.764 . . . . 0.0 109.252 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.602 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.5 t80 -72.63 -54.66 8.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.4 OUTLIER -38.14 -37.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.53 -42.87 82.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.602 HD12 ' HA ' ' A' ' 17' ' ' PHE . 20.1 mt -65.6 -46.0 90.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.549 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.5 m -60.42 -50.67 72.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.8 -55.96 27.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.537 ' CB ' HD21 ' B' ' 628' ' ' LEU . 0.6 OUTLIER -55.43 -50.58 69.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.735 HD13 ' HB3' ' B' ' 628' ' ' LEU . 12.3 tp -51.58 -45.05 62.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.2 ttpt -67.57 -39.23 84.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.94 -44.5 94.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.403 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.504 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 39.9 mm-40 -67.24 -44.46 79.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.285 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.663 HG21 ' HE2' ' A' ' 65' ' ' LYS . 8.0 mt -57.47 -54.18 34.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -38.69 69.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.405 ' OE1' ' ND2' ' B' ' 621' ' ' ASN . 14.5 mt-30 -57.58 -45.57 85.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.261 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.913 HG21 HD21 ' B' ' 669' ' ' LEU . 26.0 t -66.99 -50.53 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.442 ' OE2' ' HB3' ' A' ' 61' ' ' ALA . 44.3 mt-10 -50.41 -41.56 52.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -77.2 -51.59 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.004 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.459 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.58 -46.59 70.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.397 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.407 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.93 -31.66 41.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.67 -41.61 26.94 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.501 1.126 . . . . 0.0 111.007 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.406 ' O ' HG13 ' B' ' 611' ' ' ILE . 3.5 m -71.25 -32.91 69.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.742 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.572 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.4 mm? -66.63 -61.24 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.464 ' OE1' HG21 ' A' ' 54' ' ' VAL . 1.1 pm0 -56.08 -16.05 4.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 110.332 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.94 1.2 80.31 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.46 1.1 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.767 ' NE2' ' CH2' ' B' ' 606' ' ' TRP . 13.7 tt0 -156.22 114.09 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.584 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 61.1 m95 -164.91 169.17 16.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -144.34 74.99 1.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.408 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . 60.1 146.01 0.01 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 66.66 -81.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 109.313 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.514 ' CB ' ' SD ' ' B' ' 683' ' ' MET . . . -49.88 -27.74 5.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.579 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.06 -66.57 2.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 30.0 p -63.36 -39.33 94.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 110.376 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.778 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -56.34 -49.74 73.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.825 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -76.64 -60.78 2.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.41 -45.88 1.56 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.99 62.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.472 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.18 -28.84 43.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 50' ' ' ALA . 20.7 t -74.29 -37.34 45.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.5 t -65.98 -54.61 25.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.2 mtt-85 -55.44 -51.83 65.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 110.267 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.696 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.5 t80 -60.77 -45.66 93.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.537 1.148 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.511 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 7.3 mm-40 -55.46 -57.38 12.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -55.98 -28.31 56.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -81.83 -29.19 32.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.505 ' HB1' ' HE2' ' A' ' 65' ' ' LYS . . . -55.49 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -63.18 -48.53 77.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -49.4 -44.42 45.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.46 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -71.09 -46.03 62.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.256 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.663 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.68 -30.96 57.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.4 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -73.14 -54.58 8.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.433 ' CD ' ' CD ' ' A' ' 70' ' ' GLU . 56.0 mm-40 -63.24 -21.57 66.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.549 ' HG ' ' CB ' ' A' ' 21' ' ' SER . 3.2 tp -71.51 -59.81 2.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.2 -52.02 65.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.5 pt-20 -47.67 -47.98 29.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.251 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 95.8 mt -70.82 -41.38 77.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.1 p -62.88 -26.8 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.462 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.3 m -91.97 -29.54 16.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.409 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.457 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.6 m-80 -50.89 -30.76 15.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 1.024 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.4 mm -72.58 -41.72 63.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.64 -41.59 81.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.9 mm-40 -73.48 -22.3 60.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.541 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -62.5 -24.25 67.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.37 18.73 6.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.554 HG21 ' HB3' ' A' ' 10' ' ' LEU . 2.4 t -97.75 89.91 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 109.337 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -135.64 4.84 3.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.538 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.5 p90 -146.27 100.22 3.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.963 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.1 -54.57 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 8.2 ptt180 -88.17 17.98 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.321 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.24 57.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -111.33 42.91 1.58 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -84.21 9.67 12.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 110.312 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -53.89 -47.19 71.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -95.18 21.93 7.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 18.9 tp60 -83.16 -60.38 2.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.316 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -54.02 -21.89 9.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.361 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -57.73 -75.4 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 3.8 pp -56.69 -36.73 69.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.1 p -44.21 -49.22 9.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.001 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -55.06 -43.34 73.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -90.66 13.67 15.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 110.279 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.3 tmt? -103.4 87.84 2.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 111.006 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -174.3 -124.54 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 12.4 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 111.003 179.997 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.445 0.164 . . . . 0.0 110.976 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 4.3 t -47.0 -29.46 2.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 110.415 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -151.52 119.67 6.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 604' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' B' ' 605' ' ' GLN . 12.1 pm0 -85.17 3.71 37.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.257 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 605' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' B' ' 604' ' ' GLN . 9.5 mt-30 -38.58 -42.06 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 110.346 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.769 ' CZ3' HG21 ' B' ' 611' ' ' ILE . 35.7 p-90 -173.42 105.93 0.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -79.79 141.25 36.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.349 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 31.9 t80 -53.56 -47.45 70.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.2 -7.06 38.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.496 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -97.1 -60.92 0.95 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.769 HG21 ' CZ3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -57.24 -27.99 29.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.761 . . . . 0.0 109.32 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -65.58 -55.87 15.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.24 -16.41 56.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.496 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -48.75 -53.02 20.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.351 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.693 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.2 -53.85 50.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.72 -30.96 35.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.036 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.472 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.42 -38.78 68.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.893 HG13 HG21 ' B' ' 676' ' ' ILE . 34.3 mm -60.55 -44.01 95.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -56.34 -57.93 10.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 110.307 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -59.05 -35.62 84.69 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.637 ' HB3' HG23 ' A' ' 31' ' ' VAL . 16.7 m120 -73.89 -32.19 63.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.777 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.878 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.6 t -64.49 -55.08 23.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.3 p -60.86 -37.46 82.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.358 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.595 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -51.99 -46.73 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.009 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.681 HD13 HD11 ' B' ' 669' ' ' LEU . 1.0 OUTLIER -72.93 -29.93 30.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -60.11 -46.73 88.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.587 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 26.9 m -81.48 -47.67 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.735 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -42.85 -54.69 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.606 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -51.99 -44.39 64.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.4 t70 -66.36 -27.24 67.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 631' ' ' GLU . . . . . 0.468 ' C ' HD13 ' A' ' 20' ' ' ILE . 2.4 mm-40 -74.59 -48.35 27.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.541 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.49 -36.4 68.74 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.676 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.3 tptt -51.71 -36.42 46.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.759 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.475 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 41.1 mt-30 -67.14 -37.01 83.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.578 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.6 OUTLIER -75.53 -19.83 59.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.577 HD11 HG12 ' B' ' 654' ' ' VAL . 0.8 OUTLIER -62.84 -52.39 63.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.4 ' H ' HG22 ' B' ' 637' ' ' THR . 0.2 OUTLIER -71.66 -30.19 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.475 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 16.0 mtpp -78.29 -24.15 46.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.578 HD12 ' HB3' ' B' ' 635' ' ' SER . 18.7 mt -98.6 -12.69 20.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.745 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -39.46 6.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.917 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -56.9 -30.09 63.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.692 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -65.87 -19.73 65.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.935 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.9 m-90 -94.79 9.07 40.48 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 82.97 57.88 2.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 111.03 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.421 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.64 161.72 32.38 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.447 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.9 p -97.23 -17.67 19.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.001 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.73 18.59 56.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.16 144.17 29.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 0.723 . . . . 0.0 110.061 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 649' ' ' GLU . . . . . 0.418 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 20.8 pt-20 -60.34 -26.47 66.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.113 . . . . 0.0 110.283 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.53 -67.67 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.745 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -52.95 -32.67 47.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.462 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 4.5 mt-30 -57.73 -56.35 23.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.454 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -54.5 -24.45 31.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.935 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.7 t -80.17 -39.68 19.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.284 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.502 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -59.08 -55.03 40.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.518 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.2 pm0 -63.17 -38.34 90.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -66.73 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.776 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 39.5 t-105 -75.68 -55.43 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 108.022 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.019 ' O ' HG22 ' B' ' 663' ' ' THR . 9.0 t70 -64.28 -28.93 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.518 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.23 -89.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.427 ' H ' HG23 ' B' ' 661' ' ' THR . 52.1 p -50.88 -25.87 5.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.401 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.776 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.94 -83.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.019 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.6 -29.72 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 664' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -61.6 -47.1 86.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.927 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -80.53 -29.24 37.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -67.19 -46.49 73.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' B' ' 663' ' ' THR . 84.8 m-20 -66.88 -48.74 67.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.696 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -54.86 -34.53 63.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.913 HD21 HG21 ' A' ' 31' ' ' VAL . 2.0 mt -70.14 -42.79 72.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.482 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 5.2 mt-30 -65.5 -49.73 67.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.8 t30 -65.41 -27.93 68.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.652 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -75.13 -49.49 19.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.726 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -71.24 -16.99 62.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -72.79 -31.94 65.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.778 HG21 ' HB3' ' A' ' 49' ' ' ALA . 40.9 m -106.88 -10.46 16.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.411 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.893 HG21 HG13 ' B' ' 618' ' ' ILE . 6.0 mt -93.8 -55.18 6.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.693 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 43.5 t -43.66 -36.83 2.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 110.008 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.548 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -57.41 -21.01 33.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 110.32 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.586 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.06 -62.55 0.9 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -95.97 4.91 65.84 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.515 1.134 . . . . 0.0 111.007 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' B' ' 677' ' ' SER . 1.3 tp60 -103.86 -68.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.776 . . . . 0.0 110.247 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.71 ' HB1' ' HA ' ' B' ' 690' ' ' VAL . . . -99.15 -63.67 1.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.514 ' SD ' ' CB ' ' A' ' 46' ' ' ALA . 3.0 tpt -35.27 -41.91 0.18 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -73.18 -50.32 23.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.46 ' N ' ' O ' ' B' ' 682' ' ' ALA . 20.3 m -39.31 -79.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.6 t -172.25 161.54 5.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -67.43 145.86 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 81.62 -7.67 61.24 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.119 . . . . 0.0 110.998 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -104.58 7.81 35.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.71 ' HA ' ' HB1' ' B' ' 682' ' ' ALA . 2.6 t -77.19 152.23 5.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.523 ' HA ' ' CD2' ' B' ' 694' ' ' PHE . 2.1 t -38.62 -39.09 0.45 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.432 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -38.44 -41.4 1.12 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 3.2 mtt -105.33 -53.98 2.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 0.795 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.598 ' C ' ' CD1' ' B' ' 694' ' ' PHE . 0.0 OUTLIER -71.33 130.88 42.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 21.1 mm-40 -119.88 -71.92 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.269 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -115.13 163.98 14.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.433 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -96.09 -11.92 25.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.978 HG22 ' HB1' ' B' ' 641' ' ' ALA . 24.2 p -117.93 -4.35 11.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.406 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.3 OUTLIER -38.67 139.58 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -60.13 -20.54 58.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.35 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.442 ' O ' ' HB3' ' A' ' 12' ' ' GLN . . . -70.47 -48.33 56.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -68.26 -44.27 75.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.757 ' HB3' HG21 ' A' ' 80' ' ' VAL . 19.1 mt -59.85 -51.81 68.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.47 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -58.47 -48.47 80.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.442 ' HB3' ' O ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -55.95 -43.9 77.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.438 ' OE1' ' CE ' ' B' ' 638' ' ' LYS . 61.8 mm-40 -75.49 -38.53 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.623 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -63.65 -52.23 61.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.15 -31.89 12.25 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 0.0 111.059 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -82.33 -32.13 29.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.616 ' HA ' HD12 ' A' ' 20' ' ' ILE . 92.7 t80 -75.37 -56.24 4.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' PHE . 2.8 mt-10 -38.14 -32.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.246 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -72.47 -47.27 50.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.622 HG23 HD23 ' B' ' 628' ' ' LEU . 27.1 mt -57.02 -44.65 83.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.549 ' HA ' HD11 ' A' ' 68' ' ' LEU . 47.6 t -61.73 -50.78 71.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.172 . . . . 0.0 109.987 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.43 -48.76 67.91 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.442 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -64.08 -44.35 92.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 0.749 . . . . 0.0 109.278 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.683 HD23 HG13 ' B' ' 625' ' ' ILE . 4.6 mt -50.61 -38.68 47.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.779 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -73.21 -38.01 66.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.927 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.458 HG22 HE22 ' A' ' 27' ' ' GLN . 1.5 m -57.55 -44.21 85.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.566 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -68.85 -50.51 49.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.946 HG21 ' HE2' ' A' ' 65' ' ' LYS . 69.1 mt -51.91 -57.66 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.337 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -54.0 -41.94 68.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.35 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.511 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -53.93 -50.66 65.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.983 HG21 HD21 ' B' ' 669' ' ' LEU . 22.8 t -63.88 -55.88 19.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -46.92 -41.22 15.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.78 -55.71 5.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.015 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.553 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.35 -47.96 68.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.448 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.452 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.08 -25.47 8.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.17 -50.65 16.11 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.5 ' HB3' ' CB ' ' B' ' 611' ' ' ILE . 3.6 m -64.08 -39.39 93.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 0.77 . . . . 0.0 109.993 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.712 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.6 OUTLIER -60.0 -69.14 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.473 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.7 OUTLIER -52.89 -19.12 2.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -86.04 0.48 87.59 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.754 ' NE2' ' CZ3' ' B' ' 606' ' ' TRP . 9.3 tt0 -157.11 117.69 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.79 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.617 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 74.4 m95 -164.3 140.57 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.988 -1.115 . . . . 0.0 107.988 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -86.08 -90.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.285 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.638 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . -133.83 128.95 5.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.551 1.157 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.638 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 80.46 -56.96 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.617 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -50.55 -29.77 11.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.588 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.85 -70.23 1.26 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.487 1.117 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.479 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -53.89 -27.72 32.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 0.78 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.813 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.77 -50.44 43.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 1.162 . . . . 0.0 109.317 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.059 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.23 -60.9 2.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.145 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.528 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.46 -39.43 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.494 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.09 -52.23 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.56 -29.87 52.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 1.059 HG23 ' O ' ' A' ' 50' ' ' ALA . 11.3 t -71.74 -55.19 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.528 HG23 ' O ' ' A' ' 51' ' ' GLN . 51.9 t -49.36 -54.43 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -55.67 -51.44 67.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.321 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.449 ' HE1' HD11 ' B' ' 665' ' ' LEU . 1.6 t80 -58.6 -45.14 89.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.474 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 7.5 mt-30 -56.65 -56.76 17.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -53.33 -30.27 38.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.54 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -79.74 -28.45 40.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.542 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.59 -42.36 78.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -70.48 -45.99 64.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.428 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -53.65 -44.74 69.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.546 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.4 -34.63 70.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.946 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -68.57 -31.81 71.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 40.3 tp60 -69.55 -54.0 16.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.448 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 7.3 mp0 -71.04 -26.44 63.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.779 HD23 ' HD3' ' A' ' 25' ' ' LYS . 18.3 tp -73.69 -44.1 57.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -72.13 -50.26 29.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.085 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.507 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -50.24 -47.02 55.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.507 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 74.7 mt -62.46 -52.23 62.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.2 m -55.95 -25.62 44.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.7 m -91.63 -27.44 18.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.396 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.421 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.5 m120 -59.14 -23.32 62.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.623 HG21 ' HB2' ' A' ' 14' ' ' ALA . 10.5 mm -70.89 -53.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -52.52 -24.9 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -79.03 -25.81 43.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.43 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -65.84 -20.79 66.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.25 18.23 9.98 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.757 HG21 ' HB3' ' A' ' 10' ' ' LEU . 4.7 t -86.76 90.86 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -141.09 10.79 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.535 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.5 p90 -154.88 112.95 3.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 111.004 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.5 p -129.8 9.56 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.23 -16.18 42.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -100.09 50.95 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.416 ' C ' ' N ' ' A' ' 88' ' ' GLU . 12.3 t0 -121.58 43.32 2.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 90' ' ' GLN . 11.2 pt-20 -43.87 -25.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.416 ' N ' ' C ' ' A' ' 86' ' ' ASP . 0.4 OUTLIER -50.91 -27.63 7.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 110.339 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 2.2 pt20 -93.51 23.88 4.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.433 ' N ' ' O ' ' A' ' 87' ' ' GLU . 1.7 pp0? -58.66 -16.33 15.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -83.13 8.7 12.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.362 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 94' ' ' SER . . . -95.88 35.46 1.4 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.705 HD23 ' H ' ' A' ' 93' ' ' LEU . 1.7 pt? -70.68 58.23 0.2 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 92' ' ' ALA . 10.3 m -43.31 -37.92 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.998 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -45.31 -64.55 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 96' ' ' GLN . . . . . 0.7 ' HB3' HD12 ' A' ' 93' ' ' LEU . 15.3 tm0? -63.83 -45.01 91.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.276 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -49.79 162.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 111.057 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -72.03 56.94 1.44 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 111.016 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 8.2 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 110.996 -179.974 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 CA-C-O 120.535 0.207 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 3.3 m -44.26 -49.05 9.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.412 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -135.64 113.1 10.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -60.59 -45.52 93.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 9.0 pt20 -38.71 -38.81 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.335 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.754 ' CZ3' ' NE2' ' A' ' 41' ' ' GLN . 56.7 p-90 -166.1 88.85 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 107.957 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 89.3 m-20 -46.97 112.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.414 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.9 OUTLIER -57.56 -46.24 84.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.974 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -67.36 -9.5 41.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.515 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -93.36 -59.47 1.22 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.676 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -64.58 -27.92 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.523 0.778 . . . . 0.0 109.357 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.414 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 33.4 tt0 -70.3 -50.66 37.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.73 -20.08 47.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.553 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -48.46 -52.12 23.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.831 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -53.84 -54.17 42.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.83 -29.3 26.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 110.004 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.61 -39.56 64.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.937 HG13 HG21 ' B' ' 676' ' ' ILE . 36.4 mm -59.84 -43.38 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -55.67 -64.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.292 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.01 -32.67 42.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.685 ' HB3' HG23 ' A' ' 31' ' ' VAL . 28.0 m-80 -76.02 -31.29 58.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 0.756 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.876 HG23 ' O ' ' B' ' 618' ' ' ILE . 40.3 t -68.41 -55.44 16.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 77.2 p -57.51 -38.05 74.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.447 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.92 -54.9 24.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.683 HG13 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -64.78 -29.29 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 10.9 t-160 -57.75 -52.55 64.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.596 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.4 m -79.14 -45.99 18.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 109.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.622 HD23 HG23 ' A' ' 20' ' ' ILE . 1.8 mt -42.17 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.593 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.77 -44.51 63.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.6 t70 -65.91 -27.3 68.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.153 . . . . 0.0 109.29 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -73.69 -51.81 15.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.485 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -66.75 -35.07 89.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.641 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.9 tptt -55.39 -32.5 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 0.779 . . . . 0.0 109.337 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -69.93 -26.42 64.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.329 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.609 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.89 -19.74 28.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.989 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -62.82 -51.5 66.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.41 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.66 -35.7 77.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 110.426 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.438 ' CE ' ' OE1' ' A' ' 13' ' ' GLU . 25.6 mtmm -75.27 -23.7 57.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.609 HD12 ' HB3' ' B' ' 635' ' ' SER . 10.1 mt -102.6 -4.28 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.576 ' HB1' ' CD2' ' B' ' 651' ' ' TYR . . . -47.01 -40.43 14.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.978 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -58.59 -31.55 68.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.737 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -50.86 -20.49 1.32 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.895 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.2 m-90 -102.12 -27.14 13.08 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 644' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' B' ' 641' ' ' ALA . . . -175.73 -73.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.493 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 177.1 36.3 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.469 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 57.7 p 58.46 151.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 83.2 -13.19 46.61 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.74 143.52 27.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 109.978 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.54 -37.97 42.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -48.28 -75.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.338 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.576 ' CD2' ' HB1' ' B' ' 640' ' ' ALA . 2.3 t80 -50.23 -36.03 29.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -57.68 -53.11 61.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.334 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.402 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.11 -23.84 48.53 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.895 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.9 t -79.78 -45.4 23.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.78 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.482 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -49.48 -49.15 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.706 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 8.5 mp0 -62.48 -35.74 80.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.402 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 39.3 mtmt -67.64 -33.03 74.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.776 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 35.0 t-105 -73.17 -55.82 5.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 107.995 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.049 ' O ' HG22 ' B' ' 663' ' ' THR . 0.9 OUTLIER -64.24 -29.11 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.309 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.706 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.92 -89.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.427 HG21 ' O ' ' A' ' 63' ' ' LYS . 71.8 p -49.74 -24.16 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.452 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.776 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -57.83 -83.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.049 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.45 -25.32 0.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.54 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 8.5 tp10 -65.9 -49.71 67.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.971 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.8 tm? -79.46 -24.27 42.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -73.19 -52.76 12.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.491 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -61.74 -40.86 96.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.491 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -60.69 -47.25 87.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.983 HD21 HG21 ' A' ' 31' ' ' VAL . 0.3 OUTLIER -57.77 -39.81 78.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.536 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 10.3 mm-40 -61.23 -53.21 59.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.1 t30 -69.82 -24.64 63.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.747 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.6 tm? -75.36 -43.28 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.711 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -81.31 -21.03 39.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.536 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 1.3 mmt-85 -67.46 -27.38 66.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.301 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.813 HG21 ' CB ' ' A' ' 49' ' ' ALA . 43.3 m -105.77 -9.57 17.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 110.393 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.937 HG21 HG13 ' B' ' 618' ' ' ILE . 9.3 mt -98.43 -52.77 8.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.519 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 15.5 t -44.32 -29.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.617 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 14.7 pt-20 -62.26 -28.31 69.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.831 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.55 -27.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -42.32 -83.87 0.02 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.993 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.556 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 40.6 mt-30 -119.97 -35.83 3.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 0.747 . . . . 0.0 110.298 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.617 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -37.37 -66.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.107 . . . . 0.0 109.262 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.418 ' O ' ' SD ' ' B' ' 683' ' ' MET . 2.7 tmm? -39.31 -35.56 0.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 111.042 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -72.19 -47.23 52.23 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.48 ' N ' ' O ' ' B' ' 682' ' ' ALA . 42.3 m -39.03 -85.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.99 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 t -173.57 160.96 3.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.413 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -71.45 118.94 14.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.324 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 86.33 24.9 38.28 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.503 1.127 . . . . 0.0 111.029 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 22.2 t30 -81.06 -66.01 0.94 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 0.75 . . . . 0.0 109.289 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.406 HG23 ' O ' ' B' ' 690' ' ' VAL . 18.0 m -90.68 119.81 38.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.4 m -140.72 -45.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 110.362 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -70.07 -50.43 28.52 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.66 -67.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.999 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -67.84 105.23 1.9 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 109.338 -179.967 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.85 -74.82 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 20.1 mmt -139.11 99.64 3.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -98.71 -18.13 18.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.851 HG22 ' HB1' ' B' ' 641' ' ' ALA . 41.4 p -103.46 -9.14 19.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.397 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.518 ' O ' HG22 ' A' ' 9' ' ' THR . 0.2 OUTLIER -40.55 150.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.25 -30.46 69.5 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.32 -48.66 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.518 HG22 ' O ' ' A' ' 6' ' ' ASP . 2.0 t -65.94 -29.62 70.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.48 HD22 ' HB2' ' B' ' 642' ' ' ALA . 17.8 mt -76.51 -56.24 4.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.462 ' CB ' ' HB2' ' A' ' 83' ' ' SER . . . -52.94 -27.61 19.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.1 tm0? -68.6 -34.57 76.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 46.6 mm-40 -97.86 -48.5 5.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 1.03 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -52.51 -40.71 62.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.25 -37.71 94.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.507 1.129 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -73.72 -26.2 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.588 ' HA ' HD12 ' A' ' 20' ' ' ILE . 86.5 t80 -73.91 -54.32 8.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 111.001 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.98 -32.09 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.4 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -73.0 -44.86 60.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.588 HD12 ' HA ' ' A' ' 17' ' ' PHE . 25.3 mt -60.82 -46.85 95.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.694 ' HA ' HD11 ' A' ' 68' ' ' LEU . 1.5 t -60.83 -50.38 73.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.009 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.43 -57.47 19.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.835 ' HB3' HD21 ' B' ' 628' ' ' LEU . 19.8 t70 -55.93 -48.81 75.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.823 HD13 ' HB3' ' B' ' 628' ' ' LEU . 13.5 tp -51.49 -40.26 59.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.762 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 0.7 OUTLIER -70.05 -38.47 75.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -39.54 90.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.422 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.499 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 61.4 mm-40 -69.47 -47.61 63.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.973 HD13 ' HE3' ' A' ' 65' ' ' LYS . 1.1 mt -57.91 -49.46 81.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -59.24 -38.5 80.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.4 ' NE2' ' HA ' ' A' ' 27' ' ' GLN . 4.6 mt-30 -59.11 -46.0 89.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.934 HG13 HD12 ' B' ' 618' ' ' ILE . 24.2 t -67.35 -53.85 28.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.413 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 34.5 mt-10 -48.08 -37.48 15.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.85 -54.25 6.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.961 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.441 HG21 ' O ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -52.92 -43.01 65.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.405 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.466 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.3 -22.93 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.21 -49.72 54.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.523 1.139 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 3.3 m -64.33 -26.89 68.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.592 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -73.56 -69.48 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.454 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -51.33 -28.36 12.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -78.99 2.91 67.13 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.705 ' OE1' HD11 ' B' ' 611' ' ' ILE . 2.1 tm0? -157.09 118.76 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 0.746 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.632 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 78.4 m95 -166.7 146.27 5.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 107.986 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 22.5 mmt85 -91.05 -82.58 0.29 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.573 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . -141.71 133.67 5.84 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.573 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 75.78 -57.81 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.554 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -51.73 -27.38 11.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.632 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -65.84 -70.4 1.11 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.496 1.122 . . . . 0.0 110.98 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.522 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.6 OUTLIER -60.04 -34.22 73.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 0.741 . . . . 0.0 110.369 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.789 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -56.45 -50.02 72.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.045 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.09 -61.12 2.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.497 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -40.54 -38.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.522 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -76.11 -44.57 37.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.453 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -64.23 -27.0 68.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 1.045 HG23 ' O ' ' A' ' 50' ' ' ALA . 3.4 t -76.3 -40.84 36.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.493 HG23 ' O ' ' A' ' 51' ' ' GLN . 19.8 t -61.56 -55.01 27.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 -56.14 -50.9 69.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.554 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 2.3 t80 -59.26 -46.77 87.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.147 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.446 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 5.0 mm-40 -56.29 -58.22 8.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.658 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.9 mm-40 -53.11 -28.77 27.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.28 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.564 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -83.26 -26.79 30.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.549 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.67 -61.15 2.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.658 ' ND2' ' O ' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -51.18 -55.66 16.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.95 -35.16 14.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.521 ' NE2' HD21 ' B' ' 629' ' ' LEU . 0.0 OUTLIER -76.11 -38.93 56.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.329 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.973 ' HE3' HD13 ' A' ' 28' ' ' ILE . 1.0 OUTLIER -68.61 -41.04 80.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -61.22 -53.22 59.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.419 1.074 . . . . 0.0 110.249 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.678 ' OE1' HD11 ' A' ' 71' ' ' ILE . 1.7 tp10 -69.37 -29.1 66.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.878 HD12 ' CZ3' ' B' ' 658' ' ' TRP . 12.3 tp -73.98 -34.62 64.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.511 ' HB2' ' O ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -79.56 -51.9 8.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.266 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.483 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 7.1 pt-20 -48.25 -45.59 34.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.678 HD11 ' OE1' ' A' ' 67' ' ' GLU . 60.9 mt -65.02 -37.15 79.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.17 -27.09 67.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.1 m -90.92 -26.27 19.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -51.29 -44.15 61.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 1.03 HG21 ' HB2' ' A' ' 14' ' ' ALA . 6.0 mm -56.89 -50.03 76.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -51.71 -44.48 63.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -71.86 -23.47 61.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.61 ' CB ' ' HB1' ' B' ' 642' ' ' ALA . . . -63.7 -23.86 67.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.74 18.39 6.51 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.769 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER -119.5 92.41 2.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.512 0.772 . . . . 0.0 109.327 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -137.85 8.82 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.57 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 4.7 p90 -146.21 115.97 7.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.015 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.462 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 8.9 t -144.01 -60.62 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 110.014 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.33 17.44 5.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.294 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -77.68 57.37 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.25 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -127.07 -44.43 1.61 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 90' ' ' GLN . 3.4 mt-10 -96.24 10.13 38.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 92' ' ' ALA . 0.6 OUTLIER -38.92 -44.56 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 93' ' ' LEU . 0.8 OUTLIER -52.09 -49.01 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.243 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.417 ' N ' ' O ' ' A' ' 87' ' ' GLU . 0.1 OUTLIER -56.4 -25.43 49.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.306 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 14.6 tm0? -94.7 -27.42 15.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 88' ' ' GLU . . . -108.29 28.76 7.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 89' ' ' GLN . 10.9 tp -70.74 61.1 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -45.59 73.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 9.2 t -41.31 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.997 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.35 -64.0 1.01 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -70.93 92.07 0.9 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -113.46 -118.56 3.46 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 3.0 t80 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.495 0.762 . . . . 0.0 110.967 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 9.8 mtt . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.461 0.172 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 97.2 m -53.78 -40.45 66.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -154.37 112.53 3.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.0 -40.88 67.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.285 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -40.57 -50.37 2.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.625 ' CE3' HG21 ' B' ' 611' ' ' ILE . 19.2 p-90 -149.06 96.89 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.049 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.417 ' O ' HG22 ' B' ' 611' ' ' ILE . 16.3 m-20 -68.42 125.16 25.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -54.16 -46.3 72.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.68 -8.98 55.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.483 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -98.26 -61.07 0.89 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.438 1.086 . . . . 0.0 111.022 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.705 HD11 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -52.23 -21.26 2.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 0.0 109.35 179.935 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -74.22 -54.09 8.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.84 -17.06 54.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.483 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -46.78 -51.77 15.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.668 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.12 -48.64 80.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.14 -29.6 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.982 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.558 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -75.48 -41.21 56.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.934 HD12 HG13 ' A' ' 31' ' ' VAL . 23.7 mm -59.35 -41.8 85.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 619' ' ' GLN . . . . . 0.493 HE22 ' HB1' ' B' ' 673' ' ' ALA . 0.3 OUTLIER -57.21 -62.82 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.52 -34.04 54.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.598 ' HB3' HG23 ' A' ' 31' ' ' VAL . 46.4 m-80 -73.44 -39.45 64.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 0.772 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.915 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.4 t -57.28 -54.34 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.349 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -61.3 -38.74 87.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.529 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.1 OUTLIER -50.92 -46.05 60.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.985 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.633 HD13 HD11 ' B' ' 669' ' ' LEU . 0.9 OUTLIER -73.2 -29.92 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.3 t-160 -60.43 -46.24 90.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.569 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 8.7 m -81.58 -47.58 12.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.835 HD21 ' HB3' ' A' ' 23' ' ' ASP . 1.0 OUTLIER -43.43 -55.95 3.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.521 HD21 ' NE2' ' A' ' 64' ' ' GLN . 0.8 OUTLIER -51.56 -45.5 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.85 -26.83 68.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.085 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 631' ' ' GLU . . . . . 0.449 ' C ' HD13 ' A' ' 20' ' ' ILE . 3.9 mm-40 -75.28 -47.28 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.496 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.32 -35.81 69.8 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 110.978 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.662 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.32 -32.55 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 13.1 mm-40 -70.74 -28.11 64.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.587 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.4 OUTLIER -86.86 -18.65 30.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.98 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.4 -53.38 53.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -71.72 -28.08 63.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 110.368 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 23.1 mtmt -79.86 -24.96 40.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.757 HD21 ' N ' ' A' ' 14' ' ' ALA . 16.9 mt -96.47 -14.81 22.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.617 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -46.75 -38.52 10.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.851 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -53.11 -32.28 46.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.61 ' HB1' ' CB ' ' A' ' 78' ' ' ALA . . . -61.61 -44.52 96.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.756 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.4 m-90 -66.01 -18.64 65.47 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.17 29.81 1.17 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.125 . . . . 0.0 110.991 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.425 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 120.5 177.07 15.8 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.617 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.5 p -113.55 72.38 0.78 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.449 0.735 . . . . 0.0 110.021 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 175.03 -32.79 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.531 1.144 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.03 142.38 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 109.968 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -49.16 -34.55 14.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.55 -69.63 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.612 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.3 t80 -54.62 -35.41 63.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.27 -54.17 49.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.46 -23.26 48.21 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.569 1.168 . . . . 0.0 110.986 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.756 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.4 t -80.67 -45.76 21.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.519 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.43 -46.41 56.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.68 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.5 mp0 -64.14 -35.25 80.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.508 ' CB ' ' OE1' ' A' ' 67' ' ' GLU . 77.3 mttt -67.31 -37.78 83.9 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.878 ' CZ3' HD12 ' A' ' 68' ' ' LEU . 43.7 t-105 -68.9 -56.01 9.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 107.996 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.027 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -62.29 -32.46 73.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.68 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.34 -88.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.41 ' HA ' ' HB3' ' B' ' 664' ' ' GLU . 71.5 p -49.55 -27.08 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.397 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.773 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.7 -85.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.027 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.4 -27.35 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.395 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.564 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 42.0 tp10 -63.96 -49.2 73.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.95 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -77.6 -25.87 50.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -71.71 -49.21 41.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.098 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.478 ' ND2' ' O ' ' B' ' 663' ' ' THR . 81.1 m-20 -62.9 -51.27 67.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.554 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -50.96 -47.6 61.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.95 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -56.74 -43.56 80.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.533 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 5.9 mm100 -57.21 -52.8 63.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 671' ' ' ASN . . . . . 0.4 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.5 t30 -70.24 -24.96 63.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.789 ' CD2' HG22 ' A' ' 54' ' ' VAL . 2.1 tm? -75.91 -44.16 41.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.714 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.83 -22.62 39.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.533 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 6.6 mmt180 -68.63 -27.74 66.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.257 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.789 HG21 ' CB ' ' A' ' 49' ' ' ALA . 39.5 m -104.61 -10.51 17.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.398 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.931 HG21 HG13 ' B' ' 618' ' ' ILE . 7.6 mt -97.81 -51.62 10.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.668 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 92.6 p -43.52 -29.82 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.986 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.572 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 11.6 pt-20 -65.54 -35.39 80.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.542 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.61 -27.59 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.447 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -45.14 -82.57 0.03 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.526 1.141 . . . . 0.0 111.013 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.438 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.2 pt20 -119.96 -37.71 3.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.76 . . . . 0.0 110.336 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.572 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -40.28 -67.91 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.426 1.079 . . . . 0.0 109.303 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.468 ' CE ' ' NE2' ' A' ' 41' ' ' GLN . 8.8 tmm? -43.69 -32.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.438 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -80.39 -41.68 24.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.42 ' N ' ' O ' ' B' ' 682' ' ' ALA . 62.7 m -38.9 -86.41 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 110.015 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER 179.85 139.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.395 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -43.79 129.32 5.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 109.41 -29.3 9.69 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -86.7 5.98 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 0.777 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.571 HG12 ' H ' ' B' ' 691' ' ' THR . 3.9 t -82.94 172.86 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.571 ' H ' HG12 ' B' ' 690' ' ' VAL . 4.2 m -38.46 -29.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.382 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 692' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' B' ' 690' ' ' VAL . . . -49.76 -75.8 0.19 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 2.0 ttt -107.19 15.94 24.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' B' ' 690' ' ' VAL . 0.1 OUTLIER -44.24 97.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 10.1 mt-10 -100.98 -72.68 0.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.278 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.73 164.83 16.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.443 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -100.22 -11.16 20.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.964 HG22 ' HB1' ' B' ' 641' ' ' ALA . 31.6 p -114.02 -11.81 12.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.8 143.78 0.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.417 ' O ' HG13 ' A' ' 80' ' ' VAL . . . -61.6 -30.15 70.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.323 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.75 -47.54 62.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 109.35 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -64.65 -39.96 94.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.123 . . . . 0.0 110.384 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.605 HD22 ' HB2' ' B' ' 642' ' ' ALA . 28.3 mt -65.41 -51.56 59.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.519 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -59.56 -37.77 79.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -32.36 70.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.418 ' HB2' ' CD1' ' B' ' 639' ' ' LEU . 4.8 mt-10 -95.04 -42.63 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.724 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.89 -52.48 60.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.94 -34.34 22.8 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -77.03 -30.08 55.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.65 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.4 t80 -74.88 -55.1 6.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.8 mt-10 -37.79 -36.68 0.2 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.06 -45.43 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.65 HD12 ' HA ' ' A' ' 17' ' ' PHE . 19.7 mt -61.89 -44.54 99.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 15.8 p -59.72 -46.27 89.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.59 -58.52 10.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.586 ' CB ' HD21 ' B' ' 628' ' ' LEU . 1.7 m-20 -52.4 -47.15 66.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.883 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.4 tp -54.39 -43.79 71.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.95 -36.85 78.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -58.42 -49.52 77.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.479 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 52.5 mm-40 -65.72 -43.31 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.282 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.753 HG12 HD21 ' B' ' 665' ' ' LEU . 57.0 mt -56.97 -55.4 20.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -55.9 -40.45 73.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.508 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.55 -44.68 73.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.875 HG21 HD21 ' B' ' 669' ' ' LEU . 26.0 t -67.68 -53.72 28.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.428 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 18.7 mt-10 -47.42 -39.33 15.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.79 -54.99 5.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.987 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.619 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.29 -47.62 65.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.442 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.39 -28.35 19.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.62 -48.56 22.75 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -66.4 -33.08 74.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.718 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -66.69 -65.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.504 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.9 OUTLIER -50.46 -27.3 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.329 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.833 ' C ' HE21 ' A' ' 41' ' ' GLN . . . -88.82 1.17 83.23 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.496 1.123 . . . . 0.0 111.026 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.833 HE21 ' C ' ' A' ' 40' ' ' GLY . 0.7 OUTLIER -143.25 102.8 4.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 0.742 . . . . 0.0 110.283 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.592 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 64.0 m95 -163.11 155.8 18.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.184 . . . . 0.0 107.983 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 15.2 mmt85 -125.42 56.38 1.37 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.565 1.165 . . . . 0.0 110.288 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . 74.97 151.32 2.66 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.45 1.094 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 65.27 -78.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 109.3 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.563 ' HB1' ' OE2' ' B' ' 678' ' ' GLU . . . -51.82 -25.9 8.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.592 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.46 -68.16 1.66 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.472 1.107 . . . . 0.0 111.012 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.0 p -57.29 -29.13 63.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.76 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.56 -43.62 72.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.052 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.01 -49.3 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -47.74 -56.16 7.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.567 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -55.64 -44.49 77.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.498 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -62.61 -33.46 75.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 1.052 HG23 ' O ' ' A' ' 50' ' ' ALA . 16.2 t -77.44 -44.91 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.567 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -60.28 -52.37 62.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.535 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 20.1 mtt-85 -59.31 -44.7 92.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.551 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.5 t80 -63.95 -45.6 88.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 111.022 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.462 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.9 mt-30 -54.08 -58.57 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.273 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 22.2 mm-40 -51.99 -35.96 48.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.459 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.77 -28.58 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.641 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -60.63 -51.92 67.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.248 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 8.5 m120 -58.82 -47.68 83.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.563 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.0 OUTLIER -53.07 -37.86 62.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.498 HE22 HD21 ' B' ' 629' ' ' LEU . 0.1 OUTLIER -73.14 -40.06 65.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 110.309 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.604 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -60.37 -32.7 71.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.9 tp60 -72.65 -53.67 11.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.437 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 40.7 mm-40 -59.94 -25.65 65.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.613 HD21 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -72.41 -57.16 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.1 t70 -62.64 -52.16 64.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.534 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.2 pt-20 -49.69 -48.1 49.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.282 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.534 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 79.5 mt -68.83 -42.21 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.68 -26.51 68.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 110.015 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.4 m -91.56 -26.28 18.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -58.0 -22.76 51.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.724 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.8 mm -74.75 -50.51 25.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.5 mtm-85 -55.79 -25.76 42.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -76.78 -27.97 55.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.543 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -64.32 -20.88 66.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.31 18.13 7.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 110.98 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.519 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.7 t -86.9 90.46 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.548 0.793 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 9.8 pt20 -131.69 2.77 4.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.3 p90 -151.44 113.83 4.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 111.021 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 23.1 p -138.71 -58.54 0.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.995 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 7.7 mtm180 -88.17 17.51 5.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.322 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -40.57 -49.39 2.95 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -71.21 -52.89 16.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -46.38 -49.93 17.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.415 ' O ' ' N ' ' A' ' 92' ' ' ALA . 1.2 tp10 -41.91 -56.2 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.274 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -45.74 -47.49 15.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.799 ' O ' HD23 ' A' ' 93' ' ' LEU . 0.4 OUTLIER -59.76 -48.0 83.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 110.336 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -74.43 -6.68 49.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.312 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 88' ' ' GLU . . . -108.64 36.02 2.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.799 HD23 ' O ' ' A' ' 90' ' ' GLN . 0.2 OUTLIER -51.66 -99.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.644 ' H ' HD12 ' A' ' 93' ' ' LEU . 16.6 t -147.35 -57.02 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.995 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.07 -72.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.01 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -68.22 -8.06 35.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.72 123.01 24.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 110.969 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 67.54 -116.5 7.95 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.502 0.766 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.459 0.171 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.7 t -40.37 -35.91 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -131.31 111.37 11.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -59.14 -15.53 14.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -58.09 -47.13 84.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.703 ' CE3' HG21 ' B' ' 611' ' ' ILE . 29.5 p-90 -151.06 86.55 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 95.3 m-20 -49.54 101.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.511 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 26.1 t80 -59.37 -43.5 92.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -64.67 -12.52 47.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.421 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -97.74 -58.67 0.98 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.042 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.703 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -62.64 -23.56 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 0.751 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.511 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 35.1 tt0 -70.71 -51.37 27.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.06 -18.85 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.619 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.1 -51.46 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.884 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.25 -52.15 64.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.53 -30.04 39.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.986 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.569 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -73.73 -41.4 62.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.931 HG13 HG21 ' B' ' 676' ' ' ILE . 29.4 mm -56.96 -44.25 82.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.356 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 -57.97 -49.7 75.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.27 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.72 -36.56 93.47 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.445 1.091 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.614 ' CB ' HG23 ' A' ' 31' ' ' VAL . 71.4 m-80 -74.67 -36.82 62.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.787 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.5 t -58.18 -55.79 20.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 37.9 p -62.03 -36.37 81.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.426 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.496 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.2 OUTLIER -51.79 -47.46 64.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.964 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.532 HG13 HD12 ' A' ' 24' ' ' LEU . 1.1 mp -71.7 -30.19 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.6 t-160 -60.5 -46.46 90.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.625 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 18.2 m -81.4 -48.21 12.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.1 mt -42.8 -55.04 3.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.681 HD11 ' HB2' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -52.86 -44.75 67.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -65.27 -27.96 69.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -74.62 -47.17 33.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.521 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -70.69 -35.86 67.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.652 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -56.08 -32.35 64.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -72.36 -21.83 61.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.317 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.877 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -92.91 -22.7 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.985 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -57.46 -51.71 68.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.431 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.22 -20.64 64.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.383 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 49.1 mtmt -86.23 -30.68 22.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.877 HD22 ' O ' ' B' ' 635' ' ' SER . 0.4 OUTLIER -93.52 -11.51 31.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.754 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.7 -45.34 9.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.964 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -54.36 -30.92 53.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.605 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -59.12 -24.17 62.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.926 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.7 m-90 -90.31 -1.35 57.91 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 109.91 7.44 27.23 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.445 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.71 179.64 18.97 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.579 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 4.3 p -106.64 -21.3 13.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -96.2 21.53 44.78 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 1.5 m -105.35 138.48 41.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -54.35 -29.2 47.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.46 -68.6 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.754 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -53.03 -33.83 53.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.102 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -56.42 -53.38 58.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.251 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.85 -24.54 54.12 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.926 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.7 t -79.57 -44.39 23.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.528 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.6 OUTLIER -52.55 -51.16 61.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.271 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.743 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 7.4 pt20 -65.97 -35.26 80.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 34.9 mttt -68.71 -28.96 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.652 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 8.8 t-105 -75.4 -56.06 5.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 108.034 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 0.99 ' O ' HG22 ' B' ' 663' ' ' THR . 16.6 t0 -66.76 -24.64 66.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.743 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.68 -86.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.317 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.563 HG22 ' HG2' ' A' ' 63' ' ' LYS . 70.1 p -51.06 -29.11 11.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.381 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.681 ' HB2' HD11 ' B' ' 629' ' ' LEU . . . -53.54 -84.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 663' ' ' THR . . . . . 0.99 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -43.38 -34.86 1.37 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.459 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 12.0 tp10 -55.5 -49.59 72.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.342 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.753 HD21 HG12 ' A' ' 28' ' ' ILE . 4.1 tp -77.74 -32.28 52.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -59.85 -41.45 91.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 667' ' ' ASN . . . . . . . . . . . . . 32.2 m120 -73.69 -43.01 60.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.345 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.551 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.09 -47.68 85.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.875 HD21 HG21 ' A' ' 31' ' ' VAL . 0.7 OUTLIER -59.1 -45.13 91.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -61.13 -53.25 59.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 10.9 t-20 -63.07 -27.54 69.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.862 HD12 HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -72.57 -48.07 42.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.704 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -70.63 -20.31 62.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.412 ' HB3' ' NH1' ' B' ' 674' ' ' ARG . 4.2 mtm105 -71.64 -31.96 67.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.76 HG21 ' CB ' ' A' ' 49' ' ' ALA . 25.1 m -105.31 -9.24 17.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.377 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.931 HG21 HG13 ' B' ' 618' ' ' ILE . 5.8 mt -96.54 -53.09 8.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.884 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 33.5 t -44.56 -28.83 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.028 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.563 ' OE2' ' HB1' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -65.57 -22.91 66.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.517 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -52.82 -26.67 15.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -52.11 -83.67 0.03 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.49 1.119 . . . . 0.0 111.039 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.637 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 18.6 mt-30 -119.95 -35.97 3.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 0.78 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.519 ' HB3' ' CA ' ' B' ' 678' ' ' GLU . . . -40.86 -60.58 1.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.415 ' O ' ' SD ' ' B' ' 683' ' ' MET . 0.0 OUTLIER -40.77 -29.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.637 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -69.41 -45.19 69.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.51 ' N ' ' O ' ' B' ' 682' ' ' ALA . 19.4 m -40.2 -92.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.994 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.661 ' H ' HG12 ' B' ' 690' ' ' VAL . 1.0 OUTLIER -176.38 103.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 687' ' ' GLU . . . . . 0.529 ' C ' ' O ' ' B' ' 686' ' ' THR . 0.0 OUTLIER -28.42 125.24 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.37 -34.29 4.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.4 ' N ' ' O ' ' B' ' 686' ' ' THR . 2.1 t30 -106.48 9.5 31.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 0.809 . . . . 0.0 109.282 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.661 HG12 ' H ' ' B' ' 686' ' ' THR . 3.7 m -75.61 135.69 26.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.668 ' O ' ' CD2' ' B' ' 694' ' ' PHE . 95.1 m -69.97 -6.12 30.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.344 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 692' ' ' GLY . . . . . 0.692 ' HA2' ' CE2' ' B' ' 694' ' ' PHE . . . -44.97 -23.84 0.67 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.479 1.112 . . . . 0.0 110.993 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.402 ' N ' ' C ' ' B' ' 691' ' ' THR . 0.0 OUTLIER -73.02 1.12 9.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 0.0 111.052 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.692 ' CE2' ' HA2' ' B' ' 692' ' ' GLY . 0.2 OUTLIER -57.7 166.58 1.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -76.81 -73.96 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -105.88 -174.41 2.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -99.36 -18.67 17.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . 1.017 HG22 ' HB1' ' B' ' 641' ' ' ALA . 71.6 p -116.44 -7.23 11.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 110.385 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.764 ' O ' HG22 ' A' ' 9' ' ' THR . 0.4 OUTLIER -39.42 148.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.118 . . . . 0.0 109.272 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.646 ' O ' HG13 ' A' ' 80' ' ' VAL . . . -66.59 -30.19 70.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.279 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.81 -46.67 68.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.764 HG22 ' O ' ' A' ' 6' ' ' ASP . 13.7 t -66.52 -29.14 69.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.421 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.834 HD13 HG23 ' A' ' 75' ' ' ILE . 16.2 mt -76.78 -56.17 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.505 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -53.89 -28.77 38.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -61.24 -41.14 96.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -98.14 -38.67 9.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.421 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -54.45 -54.26 43.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.27 -28.7 9.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 111.021 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -84.0 -31.6 25.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.785 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.668 ' HA ' HD12 ' A' ' 20' ' ' ILE . 80.4 t80 -69.79 -54.24 14.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 111.045 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -39.26 -37.81 0.46 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.235 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -41.34 89.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.668 HD12 ' HA ' ' A' ' 17' ' ' PHE . 21.5 mt -65.39 -45.99 91.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 14.3 p -58.86 -54.46 46.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 110.05 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.92 -49.94 60.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.483 1.115 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -61.23 -36.44 79.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 0.783 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.793 HD23 HG13 ' B' ' 625' ' ' ILE . 5.0 mt -61.47 -47.8 84.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -68.23 -33.87 75.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.685 HG23 HE22 ' A' ' 30' ' ' GLN . 1.3 m -61.12 -53.62 54.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.401 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.574 ' HB2' HD11 ' B' ' 625' ' ' ILE . 69.5 mm-40 -58.86 -46.19 88.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.11 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.3 mt -54.88 -49.69 68.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -61.24 -35.0 76.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.685 HE22 HG23 ' A' ' 26' ' ' THR . 0.0 OUTLIER -64.17 -35.69 81.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.952 HG21 HD21 ' B' ' 669' ' ' LEU . 12.3 t -75.72 -51.07 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -47.74 -42.1 24.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.4 t -74.97 -54.49 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.479 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.49 -41.57 63.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.426 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.413 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -58.25 -31.0 66.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.17 -51.29 20.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.427 ' O ' HG13 ' B' ' 611' ' ' ILE . 68.6 m -62.19 -33.78 75.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.544 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -66.51 -67.19 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.466 ' OE1' HG11 ' A' ' 54' ' ' VAL . 1.0 OUTLIER -52.43 -19.38 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.79 2.26 88.29 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.515 1.135 . . . . 0.0 110.981 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.771 ' NE2' ' CZ3' ' B' ' 606' ' ' TRP . 22.9 tt0 -158.54 117.68 3.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.78 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.576 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.1 m95 -164.67 145.18 7.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.009 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 -93.49 -84.86 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.586 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . -140.44 131.52 5.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.586 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 77.48 -57.13 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 0.753 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -50.28 -29.86 10.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.337 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.537 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.04 -70.59 1.18 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.431 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 50.3 p -52.47 -28.92 22.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 0.749 . . . . 0.0 110.376 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.993 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -69.28 -50.58 45.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.785 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.67 -60.26 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.69 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.32 -36.15 0.32 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.452 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.76 -43.69 18.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.98 -57.51 11.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.785 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -56.3 -53.25 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.69 HG23 ' O ' ' A' ' 51' ' ' GLN . 5.4 t -45.49 -55.53 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.51 -51.07 71.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.572 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.1 -35.2 64.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.447 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 7.9 mt-30 -62.31 -59.03 5.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -51.7 -31.01 24.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.527 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -81.89 -28.49 32.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.739 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -55.99 -46.4 78.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -65.45 -42.79 91.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.486 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.6 OUTLIER -56.14 -35.3 66.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.438 ' HA ' ' OE2' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -75.44 -39.45 58.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.739 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -62.3 -39.85 94.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.343 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 5.2 tp60 -66.51 -53.89 29.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.611 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -62.27 -23.56 66.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.408 ' HG ' HE21 ' A' ' 64' ' ' GLN . 14.6 mt -70.68 -56.92 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.561 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.5 t0 -64.37 -50.73 66.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.483 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 3.5 pt-20 -44.21 -42.29 6.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.083 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.611 HD12 ' HG2' ' A' ' 67' ' ' GLU . 15.6 mt -79.15 -53.99 12.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.52 -21.66 17.78 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.561 ' N ' ' O ' ' A' ' 69' ' ' ASP . 2.5 m -92.12 -31.62 15.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 110.425 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.432 ' CG ' ' NE1' ' B' ' 643' ' ' TRP . 0.3 OUTLIER -50.26 -55.16 16.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 109.287 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.834 HG23 HD13 ' A' ' 10' ' ' LEU . 2.2 mp -58.47 -44.84 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.41 -38.53 53.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.296 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -80.1 -19.26 47.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.522 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.74 -21.33 65.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.79 18.23 6.12 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.646 HG13 ' O ' ' A' ' 7' ' ' ALA . 1.6 t -99.71 90.95 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 0.766 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -142.64 9.98 1.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.628 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 4.1 p90 -161.7 86.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 111.04 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.505 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 1.5 t -143.06 -62.22 0.42 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.17 -44.6 10.78 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 110.301 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' ALA . . . . . 0.535 ' HB1' ' HB2' ' A' ' 88' ' ' GLU . . . -85.85 52.16 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -73.25 -23.86 60.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.46 8.74 44.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.535 ' HB2' ' HB1' ' A' ' 85' ' ' ALA . 0.7 OUTLIER -43.82 -46.6 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 48.2 mt-30 -46.03 -50.16 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 48.5 tt0 -61.92 -46.4 89.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.45 -34.36 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -64.85 -56.78 11.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.403 ' O ' ' CD2' ' A' ' 93' ' ' LEU . 3.3 tt -82.6 56.81 3.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.1 t -139.54 19.26 2.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.019 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 3.3 m -95.36 -33.71 12.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 110.029 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.85 17.97 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -104.79 162.94 12.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 83.99 -149.73 25.65 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.46 1.1 . . . . 0.0 111.032 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' PHE . . . . . 0.558 ' C ' ' CD1' ' A' ' 99' ' ' PHE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.773 . . . . 0.0 111.028 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 8.5 mtp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.537 0.208 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 10.1 t -59.09 -46.68 87.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -141.89 112.79 7.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.32 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.59 -35.87 66.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -47.52 -38.81 14.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.324 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.771 ' CZ3' ' NE2' ' A' ' 41' ' ' GLN . 42.6 p-90 -169.94 94.5 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.431 ' OD1' ' N ' ' B' ' 609' ' ' ALA . 15.9 t-20 -53.05 117.65 3.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.489 ' CD2' ' CH2' ' B' ' 606' ' ' TRP . 9.6 t80 -66.94 -42.93 84.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.976 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 609' ' ' ALA . . . . . 0.431 ' N ' ' OD1' ' B' ' 607' ' ' ASN . . . -73.45 -5.79 42.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.506 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -100.11 -62.97 0.81 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.726 HD12 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -56.61 -25.99 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -70.3 -56.48 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.52 -16.37 59.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -50.91 -51.66 49.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.618 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.08 -49.94 72.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.92 -30.21 45.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.453 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.03 -40.76 62.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.964 HG13 HG21 ' B' ' 676' ' ' ILE . 35.5 mm -59.12 -46.79 91.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 1.3 mm100 -56.35 -61.65 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.349 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.91 -33.76 64.23 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.572 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.1 m120 -75.38 -30.67 60.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.918 HG23 ' O ' ' B' ' 618' ' ' ILE . 28.1 t -67.54 -55.11 18.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 55.8 p -60.81 -36.89 80.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.474 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 38.1 m -52.0 -46.7 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.031 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.793 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -73.18 -30.27 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -58.98 -48.41 81.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.545 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -79.98 -47.02 15.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.003 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.545 HD23 HG23 ' A' ' 20' ' ' ILE . 3.3 mt -43.41 -55.35 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.757 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.53 -43.67 62.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.17 -28.2 69.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -75.19 -47.94 25.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.432 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -69.64 -35.72 74.72 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.14 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.3 tptt -54.19 -33.59 58.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 0.788 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -68.9 -26.38 65.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.47 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.93 -19.35 28.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.994 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -62.4 -51.75 66.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.415 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.05 -36.68 80.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 42.4 mtmt -73.77 -25.91 60.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.605 HD22 HG12 ' A' ' 75' ' ' ILE . 24.1 mt -95.39 -12.73 25.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.577 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.8 -44.33 19.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 1.017 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -51.88 -31.65 29.07 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.18 -19.96 49.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 1.103 . . . . 0.0 109.327 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.973 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.9 m-90 -95.23 -17.0 22.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 107.966 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.5 -14.09 3.96 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.463 1.102 . . . . 0.0 111.017 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.4 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 162.75 -171.55 38.59 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.477 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.9 p -116.96 66.45 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.36 -32.43 0.1 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.08 145.65 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.027 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.72 -34.14 37.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.53 -72.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 109.323 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.6 t80 -51.38 -32.6 26.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.37 -53.06 62.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.409 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.25 -23.8 49.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.121 . . . . 0.0 111.014 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.973 HG21 ' NE1' ' B' ' 643' ' ' TRP . 44.8 t -80.88 -42.61 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.537 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -52.99 -52.48 58.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.454 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 7.7 pt20 -61.73 -37.7 85.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.409 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 38.6 mtmt -65.96 -29.66 70.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.243 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.7 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 40.8 t-105 -74.22 -54.5 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.009 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.064 ' O ' HG22 ' B' ' 663' ' ' THR . 0.7 OUTLIER -63.46 -35.17 79.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.454 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -49.24 -86.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.486 HG22 ' HG2' ' A' ' 63' ' ' LYS . 52.3 p -50.13 -30.23 10.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.405 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.7 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.78 -84.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.064 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -45.68 -26.43 0.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.527 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 27.8 tp10 -64.89 -50.15 67.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.453 1.096 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.903 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.67 -24.75 44.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -71.48 -49.94 36.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.522 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -64.45 -40.85 96.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.335 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.572 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -62.42 -35.19 78.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.952 HD21 HG21 ' A' ' 31' ' ' VAL . 1.8 mt -69.61 -40.73 76.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -64.85 -54.14 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -59.79 -26.44 65.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.817 HD23 ' CG2' ' B' ' 618' ' ' ILE . 1.2 tp -73.96 -54.11 8.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.713 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -67.09 -19.57 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.43 -34.43 75.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.993 HG21 ' HB3' ' A' ' 49' ' ' ALA . 93.0 m -107.27 -9.14 16.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.964 HG21 HG13 ' B' ' 618' ' ' ILE . 5.1 mt -96.41 -53.51 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.618 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 24.8 t -44.69 -28.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.714 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -70.38 -32.91 70.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.56 -29.65 0.18 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -46.04 -81.13 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 110.957 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.412 ' O ' ' C ' ' B' ' 682' ' ' ALA . 10.7 tt0 -120.57 -36.7 3.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.714 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.77 -56.55 1.72 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.478 ' HE3' ' HG2' ' A' ' 41' ' ' GLN . 2.8 mtp -37.27 -41.57 0.41 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -71.55 -47.44 55.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 50.7 m -68.79 -86.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.984 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.681 HG23 ' N ' ' B' ' 687' ' ' GLU . 0.5 OUTLIER -154.25 -172.81 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 687' ' ' GLU . . . . . 0.681 ' N ' HG23 ' B' ' 686' ' ' THR . 1.7 pm0 -136.99 115.98 12.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 91.35 -34.53 4.27 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.491 ' HB3' HG21 ' B' ' 686' ' ' THR . 0.7 OUTLIER -97.4 3.33 51.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.736 HG13 ' HB3' ' B' ' 693' ' ' MET . 1.4 p -91.25 107.42 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 2.1 m -58.61 -16.04 14.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.389 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 692' ' ' GLY . . . . . 0.574 ' O ' ' CD1' ' B' ' 694' ' ' PHE . . . -96.99 20.37 51.1 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.12 . . . . 0.0 111.015 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.736 ' HB3' HG13 ' B' ' 690' ' ' VAL . 0.9 OUTLIER -70.76 36.73 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 0.76 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.715 ' CD1' ' N ' ' B' ' 694' ' ' PHE . 0.0 OUTLIER -31.47 139.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.976 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.45 -59.57 1.15 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 28.0 mtt -75.08 79.97 2.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.7 tptm -100.05 -67.86 0.83 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.95 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.2 OUTLIER -118.33 -4.2 10.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 110.391 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.664 ' O ' HG22 ' A' ' 9' ' ' THR . 0.5 OUTLIER -39.83 130.06 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -47.33 -24.12 0.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 6' ' ' ASP . . . -72.34 -48.76 39.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.664 HG22 ' O ' ' A' ' 6' ' ' ASP . 10.3 t -69.67 -34.19 73.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 10' ' ' LEU . 27.4 mt -67.61 -48.54 66.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.495 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -64.19 -28.31 69.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.35 -33.17 67.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.265 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.5 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.9 mt-10 -92.31 -47.66 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.806 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.74 -40.32 66.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -60.65 -44.42 97.87 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -67.67 -28.47 67.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 0.736 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.666 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.0 t80 -75.29 -54.63 6.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -39.32 -36.5 0.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.58 -43.06 81.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.666 HD12 ' HA ' ' A' ' 17' ' ' PHE . 15.2 mt -65.81 -42.66 92.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.274 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.9 ' HA ' HD11 ' A' ' 68' ' ' LEU . 6.6 t -61.91 -50.09 73.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.971 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.14 -45.71 96.0 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.9 -37.24 86.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 0.738 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.749 HD23 HG13 ' B' ' 625' ' ' ILE . 4.4 mt -58.51 -45.52 88.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.635 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 19.5 ttmt -70.46 -37.12 74.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.8 m -56.09 -42.75 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.393 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.59 ' HB2' HD11 ' B' ' 625' ' ' ILE . 59.4 mm-40 -72.42 -44.67 62.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.924 HD13 ' HE3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -56.35 -49.18 78.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.37 -42.74 96.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 50.7 mt-30 -56.52 -43.64 79.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.871 HG21 HD21 ' B' ' 669' ' ' LEU . 19.2 t -68.43 -54.38 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.34 -43.49 16.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.88 -54.23 8.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.973 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.807 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.7 -43.43 65.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.36 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.433 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -56.25 -29.74 61.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.03 -51.23 14.12 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' HG13 ' B' ' 611' ' ' ILE . 2.9 m -64.13 -32.93 74.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.577 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -66.99 -66.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.435 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.9 OUTLIER -51.12 -21.57 2.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.421 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -89.68 -7.72 68.53 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.037 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.555 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 1.6 tm0? -135.64 103.61 5.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 0.745 . . . . 0.0 110.313 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.657 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 62.9 m95 -162.24 168.24 22.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.558 1.161 . . . . 0.0 107.953 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -119.72 10.3 11.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 119.66 -81.55 0.33 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.51 1.131 . . . . 0.0 110.967 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.463 ' HB3' ' OE2' ' B' ' 687' ' ' GLU . . . -40.22 -69.71 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.55 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -63.49 -24.82 67.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.657 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -59.52 -68.77 1.52 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -60.37 -35.72 76.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 0.787 . . . . 0.0 110.359 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.871 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -59.64 -51.65 68.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.756 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -75.46 -60.78 2.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.628 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.2 OUTLIER -40.95 -39.54 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.284 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.524 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -72.56 -46.11 56.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -55.28 -60.19 3.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 109.249 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.756 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -55.57 -36.5 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.088 . . . . 0.0 109.278 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.628 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.1 t -59.88 -52.07 65.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.484 ' HD2' HG12 ' A' ' 55' ' ' VAL . 2.4 mpt_? -66.16 -49.45 67.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.327 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.72 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -57.36 -36.55 71.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.483 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 4.4 mm-40 -60.27 -60.04 4.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.4 mm-40 -53.92 -32.89 55.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.483 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.1 -29.64 57.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.513 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.55 -58.53 7.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -51.79 -55.62 18.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.622 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.0 OUTLIER -50.03 -34.24 20.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.924 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.566 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -78.05 -36.22 48.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.924 ' HE3' HD13 ' A' ' 28' ' ' ILE . 1.2 mpmm? -72.11 -32.62 67.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.481 ' HG2' ' OG1' ' B' ' 661' ' ' THR . 0.4 OUTLIER -77.46 -25.32 50.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.9 HD11 ' HA ' ' A' ' 21' ' ' SER . 12.2 tp -73.71 -35.76 65.17 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.7 t0 -79.13 -49.35 12.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.503 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 9.8 pt-20 -50.6 -46.76 58.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.503 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 54.7 mt -61.45 -43.69 97.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.8 p -63.92 -26.0 68.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 110.025 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.6 m -90.18 -26.16 20.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.45 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -56.76 -30.92 64.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.855 HG22 ' CG1' ' A' ' 80' ' ' VAL . 5.1 mm -65.07 -50.79 72.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -54.93 -28.35 50.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -78.92 -23.45 44.68 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.54 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -69.99 -19.29 63.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.37 19.42 7.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.855 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -114.41 93.91 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.358 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -136.43 10.46 3.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.27 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.48 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 1.7 p90 -156.22 125.39 6.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.939 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.495 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 13.1 p -144.34 -63.59 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.002 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.0 mtt85 -88.78 -82.62 0.24 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.95 -81.7 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.451 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.1 OUTLIER -137.66 39.93 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 -41.73 -44.86 3.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.29 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -41.03 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.325 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 86' ' ' ASP . 5.1 tt0 -95.28 21.98 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.113 . . . . 0.0 110.288 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 20.6 pt20 -48.54 -28.82 3.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.273 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.7 tt0 -55.54 -31.05 61.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.341 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -102.61 34.04 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -74.81 64.65 1.29 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -103.74 -19.47 14.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.004 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 29.2 t -61.8 -59.8 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.962 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -66.62 -57.18 7.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.2 ttm -56.23 149.69 15.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -162.08 -51.63 0.02 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.506 1.128 . . . . 0.0 111.021 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 30.8 t80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 0.0 110.963 -179.985 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 8.4 ttt . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.526 0.203 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 27.2 m -51.99 -31.46 29.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.399 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 603' ' ' GLU . . . . . 0.527 ' OE2' ' CE2' ' B' ' 608' ' ' PHE . 10.4 pt-20 -144.77 111.07 5.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.27 -35.31 73.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.8 mm100 -40.06 -51.29 2.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.518 ' CH2' ' HB2' ' A' ' 41' ' ' GLN . 16.6 m95 -143.66 97.11 3.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.052 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -60.85 96.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 109.314 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.546 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.5 OUTLIER -49.79 -49.53 48.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 609' ' ' ALA . . . . . 0.7 ' O ' ' HB3' ' B' ' 613' ' ' ALA . . . -64.0 -3.13 2.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.913 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -97.59 -55.57 1.15 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.45 ' O ' ' HB3' ' B' ' 614' ' ' ALA . 0.0 OUTLIER -87.61 -39.55 13.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.559 0.8 . . . . 0.0 109.292 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.546 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 19.5 tt0 -66.01 -55.68 15.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.316 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 613' ' ' ALA . . . . . 0.7 ' HB3' ' O ' ' B' ' 609' ' ' ALA . . . -66.34 -24.7 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.913 ' HB2' ' O ' ' B' ' 610' ' ' GLY . . . -54.72 -47.52 73.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.588 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.87 -50.32 72.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.22 39.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.449 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.33 -40.66 64.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.914 ' O ' HG23 ' B' ' 622' ' ' VAL . 27.0 mm -56.04 -42.21 71.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 619' ' ' GLN . . . . . 0.577 ' O ' HG23 ' B' ' 623' ' ' THR . 2.8 mm-40 -59.61 -48.98 79.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -66.87 -38.03 92.65 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.554 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.1 m120 -71.12 -31.4 67.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.914 HG23 ' O ' ' B' ' 618' ' ' ILE . 29.9 t -65.41 -53.98 33.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 623' ' ' THR . . . . . 0.577 HG23 ' O ' ' B' ' 619' ' ' GLN . 81.8 p -59.96 -39.04 84.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.391 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 3.2 m -50.54 -49.04 56.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.749 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.19 -29.61 40.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.0 t-160 -59.15 -49.08 79.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.32 -46.62 15.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.048 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.641 HD23 HG23 ' A' ' 20' ' ' ILE . 3.0 mt -43.62 -54.22 5.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.632 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.36 -43.77 61.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.98 -28.26 67.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -73.96 -46.63 42.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 110.34 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.513 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -70.92 -35.96 65.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.534 1.146 . . . . 0.0 110.957 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.1 tptt -56.69 -33.02 66.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 0.736 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.43 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 15.0 mm-40 -68.64 -24.85 64.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.571 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -87.31 -33.54 19.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.002 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -45.31 -51.19 11.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.339 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -66.74 -25.22 66.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 110.405 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.5 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 3.2 mmmt -80.15 -33.15 38.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.585 HD11 ' N ' ' A' ' 14' ' ' ALA . 1.9 mm? -88.75 -16.85 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.614 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.35 -41.58 13.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.95 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -56.85 -28.96 62.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.234 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -61.66 -45.61 93.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.973 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.7 m-90 -64.76 -38.44 90.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 108.013 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.73 38.77 0.07 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.459 1.1 . . . . 0.0 111.016 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.507 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 114.59 172.92 17.79 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.606 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 3.0 p -109.85 68.71 0.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 0.0 110.045 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.76 -32.91 0.1 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -51.32 143.82 10.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -49.13 -35.53 16.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.68 -74.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.614 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.3 t80 -51.19 -33.34 27.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -58.43 -54.08 51.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.4 -22.81 39.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.434 1.084 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.973 HG21 ' NE1' ' B' ' 643' ' ' TRP . 31.2 t -80.89 -45.52 21.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.759 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.508 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -50.38 -44.24 54.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.285 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.682 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.42 -36.1 81.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 78.5 mttt -67.82 -31.04 70.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.81 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.3 t-105 -74.85 -54.86 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.003 ' O ' HG22 ' B' ' 663' ' ' THR . 2.7 t0 -64.97 -31.0 72.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.682 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.08 -88.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.622 HG22 ' HG2' ' A' ' 63' ' ' LYS . 69.9 p -49.18 -26.45 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.81 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.35 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.003 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.45 -26.0 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.501 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 51.1 tp10 -66.16 -50.15 64.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.331 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.89 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -78.21 -23.65 47.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -72.86 -50.89 21.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.501 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.1 p30 -64.28 -38.16 90.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.72 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -64.25 -38.44 91.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.871 HD21 HG21 ' A' ' 31' ' ' VAL . 1.4 mt -66.47 -40.16 89.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.403 ' OE1' ' HA ' ' B' ' 670' ' ' GLN . 2.8 mm100 -65.13 -52.82 53.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -59.77 -27.75 66.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.761 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.7 OUTLIER -74.51 -54.12 8.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.324 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.688 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -66.58 -21.81 66.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.6 mtm180 -68.13 -33.42 74.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.871 HG21 ' CB ' ' A' ' 49' ' ' ALA . 89.2 m -106.41 -12.01 15.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.892 HG21 HG13 ' B' ' 618' ' ' ILE . 6.7 mt -95.24 -56.53 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 37.0 p -45.27 -34.64 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 110.009 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.555 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -60.9 -24.33 65.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.499 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -46.06 -25.66 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.411 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -38.59 -83.41 0.01 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' B' ' 684' ' ' ALA . 1.6 mp0 -117.7 -31.51 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 0.789 . . . . 0.0 110.314 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -41.41 -64.5 0.55 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.401 ' SD ' ' C ' ' B' ' 683' ' ' MET . 1.3 tmt? -38.24 -29.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.568 1.167 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.53 -46.42 8.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.444 ' N ' ' O ' ' B' ' 682' ' ' ALA . 21.7 m -56.82 -93.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.9 t -154.85 -179.03 7.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 687' ' ' GLU . . . . . 0.463 ' OE2' ' HB3' ' A' ' 45' ' ' ALA . 2.9 mt-10 -123.28 129.75 51.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.328 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.65 23.1 24.49 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.49 1.118 . . . . 0.0 111.015 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -98.38 -58.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 0.768 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.408 ' CG2' ' HB3' ' B' ' 694' ' ' PHE . 17.6 m -84.46 145.19 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.4 m -140.27 -62.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 110.386 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -96.98 -47.79 2.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.12 . . . . 0.0 110.993 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.58 -67.62 0.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 0.754 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.482 ' CZ ' ' HA ' ' B' ' 678' ' ' GLU . 0.4 OUTLIER -84.72 87.52 7.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 111.0 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.1 . . . . 0.0 109.338 179.973 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -118.29 -69.27 0.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -74.28 175.88 7.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.796 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -65.87 -65.5 0.67 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.948 HG21 ' O ' ' B' ' 641' ' ' ALA . 71.0 p -115.16 -88.48 0.57 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.431 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.472 ' CB ' ' O ' ' A' ' 5' ' ' THR . 2.4 m-20 158.49 130.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.56 -44.03 71.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.01 -48.55 81.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.459 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -56.28 -51.23 68.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.387 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.65 HD22 ' HB2' ' B' ' 642' ' ' ALA . 85.5 mt -61.82 -56.68 16.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.494 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -53.19 -27.17 20.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.83 -39.78 87.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -98.11 -43.54 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.612 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -53.34 -49.52 66.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.03 -31.69 18.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 8.1 m-20 -80.35 -36.34 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 0.767 . . . . 0.0 109.337 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.744 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.0 t80 -63.38 -51.98 63.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.7 -35.08 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.448 1.092 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.81 -39.78 72.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.166 . . . . 0.0 110.252 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.744 HD12 ' HA ' ' A' ' 17' ' ' PHE . 12.2 mt -69.01 -43.5 81.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.86 ' HA ' HD11 ' A' ' 68' ' ' LEU . 2.6 t -57.52 -55.73 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.984 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -45.96 95.53 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.557 1.16 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.569 ' HB3' HD21 ' B' ' 628' ' ' LEU . 1.7 m-20 -60.47 -35.78 76.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 0.721 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.52 HD23 HG13 ' B' ' 625' ' ' ILE . 3.6 mt -64.22 -44.12 92.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -70.16 -34.7 73.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.404 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.8 m -59.73 -57.28 13.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 110.401 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -58.97 -44.82 91.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.683 HG12 HD21 ' B' ' 665' ' ' LEU . 19.4 mt -53.97 -43.39 57.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -64.2 -39.79 94.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.43 ' O ' ' HB ' ' A' ' 34' ' ' THR . 41.3 mm-40 -54.73 -50.54 68.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.279 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.9 HG21 HD21 ' B' ' 669' ' ' LEU . 38.3 t -64.18 -56.09 18.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.442 ' OE1' ' HB1' ' A' ' 61' ' ' ALA . 36.4 mt-10 -47.85 -36.89 12.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.73 -53.81 5.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.432 HG21 ' O ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.11 -45.59 68.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.705 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.03 -20.41 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.52 -49.58 60.31 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' ' HG3' ' A' ' 41' ' ' GLN . 13.5 m -66.22 -20.99 66.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.705 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -79.87 -70.14 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.48 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.6 OUTLIER -52.43 -22.93 5.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.405 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -89.46 -2.56 76.32 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.967 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.669 ' OE1' HG21 ' B' ' 611' ' ' ILE . 26.6 mt-30 -148.5 110.23 4.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 0.747 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.626 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 64.6 m95 -162.07 153.14 17.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 107.988 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 21.6 mmt180 -140.29 77.82 1.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 126.36 -154.49 19.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 110.974 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.16 -26.96 66.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 0.757 . . . . 0.0 109.252 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -49.39 -29.38 6.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.626 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.61 -67.48 1.81 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 23.6 p -57.66 -30.8 65.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 0.747 . . . . 0.0 110.374 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.644 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -65.49 -51.46 59.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.06 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -74.14 -51.01 16.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -46.78 -50.89 17.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -57.91 -53.67 55.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.456 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.45 -30.1 51.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 1.06 HG23 ' O ' ' A' ' 50' ' ' ALA . 24.4 t -74.69 -35.12 36.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.1 t -67.37 -55.0 19.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 -55.48 -50.08 70.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.596 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.9 t80 -62.2 -46.37 89.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.506 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 8.6 mm-40 -54.79 -58.07 9.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -55.19 -31.31 61.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.457 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -79.57 -28.6 41.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.707 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -55.79 -49.52 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -63.29 -47.49 82.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.617 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.2 OUTLIER -54.28 -37.55 64.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.54 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -74.97 -35.32 62.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.326 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.651 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -69.94 -31.41 69.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -71.19 -50.77 29.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.404 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -73.19 -27.54 61.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 110.254 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.86 HD11 ' HA ' ' A' ' 21' ' ' SER . 8.7 tp -74.69 -37.87 62.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -76.2 -50.32 14.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -52.05 -46.65 65.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.506 HD12 ' HE3' ' B' ' 658' ' ' TRP . 80.8 mt -62.53 -41.02 90.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -66.54 -25.68 66.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.8 m -91.8 -25.4 19.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.413 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.4 m120 -58.82 -22.82 59.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.612 HG21 ' CB ' ' A' ' 14' ' ' ALA . 9.9 mm -75.17 -51.71 20.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 3.2 mtm180 -52.39 -26.87 13.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -76.95 -26.0 53.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.259 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -68.41 -18.89 64.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.36 19.41 8.89 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.494 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.0 t -94.37 91.2 3.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 109.328 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.96 10.15 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.551 ' CG ' ' O ' ' A' ' 82' ' ' TYR . 13.3 p90 -154.24 106.49 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 111.034 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.469 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -143.93 -52.48 0.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 5.5 ptt-85 -75.76 -13.94 60.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -61.03 -27.71 68.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.92 -60.49 3.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 88' ' ' GLU . 12.3 pt-20 -65.65 -45.63 82.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.408 ' N ' ' HG3' ' A' ' 87' ' ' GLU . 0.4 OUTLIER -45.12 -56.83 4.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -39.97 -50.87 2.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -58.34 -47.99 82.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.6 tm0? -50.75 -49.66 57.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -54.1 -25.52 22.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -105.77 51.07 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 6.2 t -135.74 -56.93 0.78 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 77.8 p -41.18 -55.5 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 110.033 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 -59.07 -64.02 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -68.68 87.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 162.79 169.73 26.61 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 5.9 t80 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 0.0 111.009 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.6 ptt? . . . . . 0 N--CA 1.454 -0.27 0 CA-C-O 120.495 0.188 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 99.2 m -71.57 -35.82 70.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -147.46 112.27 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.254 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -71.33 -24.64 62.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.294 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -50.1 -33.42 18.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.569 ' CG ' ' O ' ' B' ' 606' ' ' TRP . 14.3 p-90 -163.04 98.22 0.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 107.999 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.604 ' O ' HG22 ' B' ' 611' ' ' ILE . 5.9 m120 -69.46 87.67 0.46 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.545 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 1.0 OUTLIER -52.78 -39.07 61.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.99 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 609' ' ' ALA . . . . . 0.506 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -68.95 -11.44 60.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.45 -63.28 0.83 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.019 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.669 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -56.48 -20.7 11.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 0.0 109.326 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.447 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 27.4 tt0 -65.27 -41.49 94.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.316 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.79 -19.21 32.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.47 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -54.45 -50.01 68.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.901 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.91 -54.01 51.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.21 -28.77 19.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.57 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -75.21 -34.21 61.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.865 ' O ' HG23 ' B' ' 622' ' ' VAL . 36.1 mm -65.73 -45.9 90.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.438 1.086 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.49 -66.02 0.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.292 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 620' ' ' GLY . . . . . 0.404 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.48 -33.67 33.23 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.539 1.149 . . . . 0.0 110.968 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.683 ' HB3' HG23 ' A' ' 31' ' ' VAL . 35.8 m-20 -76.35 -31.23 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.865 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.5 t -66.93 -55.8 16.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 27.5 p -63.54 -35.48 80.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.387 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.476 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 15.6 m -52.12 -43.09 63.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.52 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -71.13 -33.47 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.102 . . . . 0.0 109.282 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.2 t-160 -62.95 -48.48 78.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.638 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.3 m -75.4 -37.14 60.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.996 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.569 HD21 ' HB3' ' A' ' 23' ' ' ASP . 5.0 mt -57.47 -46.97 83.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.749 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -65.96 -33.75 76.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.31 -33.42 75.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 7.9 mm-40 -77.79 -39.44 43.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.469 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -73.2 -39.22 53.12 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.472 1.107 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.638 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -48.73 -38.46 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.491 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -65.82 -36.63 84.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 110.317 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.545 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.6 OUTLIER -74.34 -19.85 60.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.042 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.5 -52.79 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.47 -29.3 64.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 110.394 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 8.8 mtpp -80.03 -25.26 40.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.592 HD22 HD12 ' A' ' 75' ' ' ILE . 33.9 mt -95.49 -13.68 24.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.621 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.97 -30.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.948 ' O ' HG21 ' A' ' 5' ' ' THR . . . -64.71 -29.64 70.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.65 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -65.66 -18.93 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 13.7 m-90 -91.2 -38.25 12.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 108.014 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.27 65.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.414 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 77.2 145.88 2.22 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.3 p -79.73 154.86 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 0.757 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 79.36 -5.12 60.99 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.465 1.103 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.46 144.05 42.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 0.747 . . . . 0.0 110.021 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -49.42 -40.32 35.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.24 -75.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.621 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.4 t80 -51.58 -31.25 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.27 -54.65 44.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.78 -22.96 42.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.453 1.096 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 30.4 t -80.22 -43.39 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.539 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -52.7 -44.79 66.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 0.0 110.241 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.778 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.3 OUTLIER -67.25 -30.29 70.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 76.6 mttt -74.12 -27.54 60.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.749 ' NE1' HD23 ' B' ' 629' ' ' LEU . 65.8 t-105 -76.16 -56.79 4.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 108.012 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.052 ' O ' HG22 ' B' ' 663' ' ' THR . 1.9 p30 -64.26 -31.68 72.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.778 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -50.43 -89.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.617 HG22 ' HG2' ' A' ' 63' ' ' LYS . 62.9 p -49.93 -27.05 4.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 110.431 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.739 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.98 -85.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.238 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.052 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -43.23 -29.96 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.366 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.462 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 11.2 tp10 -60.16 -48.09 83.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.707 HD13 ' HA ' ' A' ' 61' ' ' ALA . 1.9 tp -80.65 -33.33 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -60.47 -40.23 90.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.487 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 2.6 p30 -76.53 -38.52 54.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.596 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -65.25 -45.66 83.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.9 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -61.19 -46.97 88.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.46 -52.45 65.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -61.8 -28.66 69.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.824 ' CD1' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.85 -45.09 53.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.73 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -73.67 -16.66 61.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -73.33 -33.17 64.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.644 HG21 ' CB ' ' A' ' 49' ' ' ALA . 52.2 m -104.51 -9.87 18.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.86 HG21 HG13 ' B' ' 618' ' ' ILE . 7.7 mt -96.42 -55.02 6.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.901 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 30.9 t -45.33 -30.73 1.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.683 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -61.26 -23.88 65.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 110.298 179.937 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.482 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.41 -29.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -43.64 -83.9 0.02 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.544 1.152 . . . . 0.0 111.014 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.481 ' O ' ' N ' ' B' ' 684' ' ' ALA . 5.6 mt-30 -120.66 -38.77 2.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 110.308 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.683 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.73 -66.16 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -38.19 -30.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -90.18 -43.25 10.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.481 ' N ' ' O ' ' B' ' 682' ' ' ALA . 13.9 m -67.57 -84.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 109.988 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.3 t -160.94 -179.77 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.352 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -146.38 148.98 32.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 108.19 -20.99 29.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.978 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -94.25 -59.73 1.89 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.481 ' O ' HG23 ' B' ' 690' ' ' VAL . 17.0 m -78.39 115.44 20.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.332 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.6 m -138.08 -54.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.387 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -84.95 -39.24 8.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -58.11 -53.25 60.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 0.802 . . . . 0.0 111.021 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -72.92 141.75 47.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 111.009 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.2 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.1 mtt -127.15 -179.51 4.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -91.24 -23.77 20.08 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.71 HG22 ' HB1' ' B' ' 641' ' ' ALA . 70.7 p -113.16 -5.25 13.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.576 1.172 . . . . 0.0 110.387 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.711 ' O ' HG22 ' A' ' 9' ' ' THR . 0.3 OUTLIER -40.38 149.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.642 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -67.64 -25.94 65.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -71.39 -41.75 69.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.711 HG22 ' O ' ' A' ' 6' ' ' ASP . 10.9 t -75.15 -27.52 59.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 110.353 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.695 HD13 HG23 ' A' ' 75' ' ' ILE . 11.7 mt -74.99 -55.43 5.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.505 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -55.68 -31.79 62.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.433 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -62.16 -35.65 79.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.52 ' O ' ' ND2' ' A' ' 16' ' ' ASN . 0.7 OUTLIER -98.78 -31.61 11.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.601 ' HB2' HD11 ' B' ' 639' ' ' LEU . . . -70.8 -42.55 70.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.8 -34.43 15.14 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.474 1.109 . . . . 0.0 111.032 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ASN . . . . . 0.52 ' ND2' ' O ' ' A' ' 13' ' ' GLU . 7.1 p30 -83.68 -27.0 29.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.756 . . . . 0.0 109.304 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.66 ' HA ' HD12 ' A' ' 20' ' ' ILE . 93.6 t80 -75.82 -55.5 5.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.976 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 5.5 mt-10 -38.01 -32.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' PHE . 2.0 ttt180 -73.54 -40.92 63.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.727 HG23 HD23 ' B' ' 628' ' ' LEU . 16.7 mt -66.94 -41.94 88.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.747 ' HA ' HD11 ' A' ' 68' ' ' LEU . 7.1 t -61.76 -54.65 39.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 0.0 109.97 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -59.04 -41.06 96.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -67.09 -41.22 86.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.704 HD23 HG13 ' B' ' 625' ' ' ILE . 4.1 mt -56.74 -47.65 79.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -67.73 -38.87 84.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -57.79 -45.53 85.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.375 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.511 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 66.2 mm-40 -68.08 -42.72 79.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.594 HG12 HD11 ' B' ' 665' ' ' LEU . 2.8 mt -59.31 -54.34 35.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.123 . . . . 0.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -56.99 -39.89 75.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.508 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -55.32 -48.5 74.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.853 HG21 HD21 ' B' ' 669' ' ' LEU . 9.5 t -63.51 -54.02 37.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -48.64 -43.71 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 110.32 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.89 -54.76 9.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.5 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.01 -44.47 70.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.419 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.597 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -55.18 -22.24 16.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.2 -49.65 24.36 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.558 1.161 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.493 ' HB3' ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -68.52 -36.78 79.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 0.741 . . . . 0.0 109.985 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.597 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.8 OUTLIER -58.97 -70.97 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.429 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -49.74 -34.41 18.93 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.307 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -81.17 2.19 82.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 110.97 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.598 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.2 OUTLIER -145.22 106.63 4.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 0.751 . . . . 0.0 110.318 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.625 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 73.1 m95 -164.05 165.71 22.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 108.039 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.74 -89.73 0.21 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -159.85 29.01 0.37 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -150.39 -51.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 0.723 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.548 ' HB2' HG21 ' B' ' 690' ' ' VAL . . . -73.62 -25.21 60.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.625 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -60.02 -68.01 1.88 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.0 p -55.82 -28.81 58.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.433 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.799 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.89 -53.31 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.899 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -72.03 -55.22 7.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.4 OUTLIER -40.19 -55.29 2.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.331 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -61.0 -51.35 69.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.413 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -55.2 -30.07 59.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.899 HG23 ' O ' ' A' ' 50' ' ' ALA . 57.4 t -72.64 -56.42 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 42.9 t -49.96 -54.74 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 mpt_? -54.2 -50.8 66.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.549 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.7 t80 -60.59 -44.57 96.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.498 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 19.1 mt-30 -55.07 -58.54 7.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 48.8 mm-40 -53.9 -34.01 58.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.291 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.606 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -75.51 -29.12 59.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.498 ' HB3' ' O ' ' A' ' 58' ' ' GLN . . . -56.63 -55.67 31.07 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -55.62 -50.77 69.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.0 mmmt -49.83 -40.12 40.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.537 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -73.97 -36.48 64.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.251 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.542 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -70.52 -35.04 72.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -65.72 -55.31 17.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.412 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -68.67 -27.96 66.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.747 HD11 ' HA ' ' A' ' 21' ' ' SER . 8.5 tp -75.39 -46.4 33.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 19.7 t70 -67.81 -50.78 54.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.522 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.6 pt-20 -51.82 -48.22 63.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.63 HG23 ' HH2' ' B' ' 643' ' ' TRP . 46.6 mt -62.9 -51.85 66.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.4 ' O ' ' HG3' ' A' ' 76' ' ' ARG . 29.8 p -60.97 -18.98 60.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 12.3 m -93.51 -32.36 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.358 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -49.83 -54.29 20.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.695 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -54.04 -48.31 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.4 ' HG3' ' O ' ' A' ' 72' ' ' SER . 8.3 mtm180 -51.78 -41.24 61.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.314 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.8 mm-40 -76.45 -18.49 58.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.582 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -64.3 -21.83 66.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.6 19.0 5.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.642 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.1 t -97.68 90.89 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 0.77 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -142.52 10.38 1.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.098 . . . . 0.0 110.298 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.579 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 15.5 p90 -152.4 82.54 1.24 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 111.036 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.505 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.5 OUTLIER -132.61 -60.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.016 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.415 ' HB2' ' NH1' ' A' ' 84' ' ' ARG . 8.2 mtm105 -88.66 18.68 4.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.117 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -72.99 58.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -98.22 -38.85 9.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 90' ' ' GLN . 1.5 tt0 -88.39 8.51 27.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.3 tm-20 -51.27 -32.1 23.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 26.3 tt0 -91.93 19.02 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.28 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 87' ' ' GLU . 0.9 OUTLIER -41.7 -37.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 110.307 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -44.06 -53.54 6.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -40.64 -59.32 1.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.573 1.171 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.607 HD21 ' O ' ' A' ' 96' ' ' GLN . 2.3 tt -74.71 61.95 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.45 -48.21 7.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.987 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 67.3 p -63.73 -42.88 97.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.025 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' GLN . . . . . 0.607 ' O ' HD21 ' A' ' 93' ' ' LEU . 3.7 tt0 -91.92 27.82 2.0 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 14.5 ptt? -45.72 167.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -85.63 -78.03 1.19 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.438 1.086 . . . . 0.0 111.004 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 111.035 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.494 0.188 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.4 t -47.49 -38.62 14.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -140.45 110.54 6.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.62 -32.42 71.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.273 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 19.9 pt20 -54.73 -36.85 65.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.633 ' CE3' HG21 ' B' ' 611' ' ' ILE . 53.1 p-90 -169.06 99.58 0.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 108.006 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 31.9 t30 -70.77 152.5 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -68.1 -60.47 2.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.951 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -57.28 -18.29 15.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -85.61 -63.82 1.53 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.118 . . . . 0.0 110.993 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.633 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -58.37 -24.66 25.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -68.75 -55.7 10.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.93 -15.85 56.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -47.56 -52.57 17.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.535 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.65 -48.35 79.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.47 -30.2 39.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.56 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -75.01 -39.33 61.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.878 ' O ' HG23 ' B' ' 622' ' ' VAL . 50.8 mm -60.64 -44.93 98.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.43 -60.13 3.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.75 -33.11 59.37 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.55 1.156 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.56 ' ND2' ' O ' ' B' ' 617' ' ' ALA . 43.4 m-80 -76.27 -36.7 58.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.878 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.6 t -60.18 -57.1 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.9 p -59.36 -34.61 72.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.511 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -54.71 -51.44 65.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.998 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.704 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -67.46 -30.93 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.9 t-160 -56.26 -52.74 63.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.604 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 627' ' ' SER . . . . . 0.403 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.0 OUTLIER -78.91 -46.6 18.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.011 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.727 HD23 HG23 ' A' ' 20' ' ' ILE . 3.2 mt -42.2 -53.57 4.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.646 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.17 -44.98 61.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 630' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.9 OUTLIER -68.42 -26.92 65.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 109.348 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 631' ' ' GLU . . . . . 0.45 ' C ' HD13 ' A' ' 20' ' ' ILE . 3.2 mm-40 -74.54 -46.65 37.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.516 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.78 -37.22 57.41 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.469 1.106 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -53.63 -34.88 60.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 0.78 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.51 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 10.2 mm-40 -67.06 -26.15 66.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.276 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.589 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -84.07 -34.69 24.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.014 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -43.96 -52.45 6.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.441 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -63.36 -28.28 69.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.519 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 12.5 mttt -76.33 -44.96 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.601 HD11 ' HB2' ' A' ' 14' ' ' ALA . 1.6 mm? -76.0 -16.99 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.621 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.74 -35.94 4.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.71 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -61.39 -29.64 70.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -63.32 -26.22 68.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.955 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.2 m-90 -83.66 -35.92 24.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 107.984 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.99 41.15 0.15 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.506 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 115.84 160.66 12.5 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.549 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 3.8 p -101.03 57.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 0.77 . . . . 0.0 110.018 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . -171.15 -36.56 0.03 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.097 . . . . 0.0 110.997 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.84 146.97 0.7 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.475 0.75 . . . . 0.0 110.045 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -54.11 -33.17 57.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.95 -72.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.621 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 2.9 t80 -51.05 -33.46 25.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 4.0 mt-30 -58.27 -54.53 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.291 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.418 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -56.68 -21.77 37.21 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.955 HG21 ' NE1' ' B' ' 643' ' ' TRP . 24.1 t -81.43 -41.65 19.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.418 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -52.67 -51.1 61.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.471 ' O ' ' N ' ' B' ' 660' ' ' ALA . 12.9 pt20 -65.13 -41.53 94.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.418 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 62.0 mttt -61.81 -31.12 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.68 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 34.6 t-105 -73.41 -53.69 10.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 107.991 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 0.972 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -63.42 -30.91 71.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -52.77 -87.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.409 ' HA ' ' HB3' ' B' ' 664' ' ' GLU . 80.5 p -49.55 -25.02 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.369 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.68 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.21 -83.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 663' ' ' THR . . . . . 0.972 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.66 -27.92 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.606 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 26.8 tp10 -62.44 -49.94 73.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.772 HD13 HD12 ' B' ' 669' ' ' LEU . 2.6 tm? -75.37 -33.5 61.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -64.38 -54.45 32.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -56.5 -51.86 66.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.549 ' HB1' ' HA ' ' A' ' 57' ' ' PHE . . . -50.8 -44.2 58.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.866 HD22 HG22 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -59.43 -42.94 93.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 109.303 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.523 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.9 mt-30 -57.4 -52.63 64.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 671' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 1.8 t30 -70.54 -24.4 62.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.707 HD21 HG22 ' A' ' 54' ' ' VAL . 2.5 tm? -75.75 -46.01 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.751 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.82 -24.65 38.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.3 OUTLIER -64.8 -27.77 69.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 110.322 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.799 HG21 ' CB ' ' A' ' 49' ' ' ALA . 35.7 m -106.48 -10.87 16.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.848 HG21 HG13 ' B' ' 618' ' ' ILE . 8.4 mt -97.59 -54.53 6.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.535 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 30.4 t -41.66 -30.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.048 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.482 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 14.7 pt-20 -65.33 -39.33 92.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.543 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.89 -30.17 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.0 109.324 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.438 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.15 -81.03 0.03 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.418 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 8.9 tt0 -115.61 -34.24 4.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 0.79 . . . . 0.0 110.324 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.482 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -45.22 -70.53 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 109.242 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.401 ' C ' ' O ' ' B' ' 682' ' ' ALA . 0.3 OUTLIER -37.34 -30.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.38 -48.17 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.353 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.466 ' N ' ' O ' ' B' ' 682' ' ' ALA . 73.7 m -36.8 -73.0 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -160.72 154.08 21.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.39 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.24 124.54 29.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 97.94 2.03 58.39 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.436 1.085 . . . . 0.0 110.987 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.594 ' O ' ' CZ ' ' B' ' 694' ' ' PHE . 28.9 t-20 -98.51 5.86 47.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 0.765 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.548 HG21 ' HB2' ' A' ' 46' ' ' ALA . 3.1 m -78.82 -171.61 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 5.2 t -38.96 -34.32 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.392 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -48.66 -31.04 9.27 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 1.6 tmm? -101.58 -58.83 1.81 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.041 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.594 ' CZ ' ' O ' ' B' ' 689' ' ' ASN . 24.4 m-85 -39.09 126.51 1.64 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.99 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -64.26 -74.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.4 ' O ' HG21 ' A' ' 9' ' ' THR . 2.3 mtt -128.46 165.69 20.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 111.019 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 pttt -100.18 -17.78 17.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.756 HG22 ' HB1' ' B' ' 641' ' ' ALA . 45.5 p -102.49 -17.08 15.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.383 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.733 ' O ' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -42.38 138.42 1.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.631 ' O ' HG13 ' A' ' 80' ' ' VAL . . . -61.48 -26.55 67.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.7 56.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.733 HG22 ' O ' ' A' ' 6' ' ' ASP . 15.1 t -69.07 -31.27 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.409 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.444 HD21 ' HB3' ' B' ' 641' ' ' ALA . 42.7 mt -70.42 -48.39 56.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.48 ' HB3' ' CB ' ' A' ' 83' ' ' SER . . . -65.3 -28.41 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -36.34 84.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 68.8 mm-40 -97.91 -34.98 10.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.52 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -59.8 -50.2 74.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.28 -32.17 21.23 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -77.54 -31.01 53.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.632 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.7 t80 -74.03 -55.09 6.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.9 OUTLIER -38.27 -33.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.632 HD12 ' HA ' ' A' ' 17' ' ' PHE . 30.0 mt -57.24 -51.39 69.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.0 m -57.95 -44.94 87.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 109.975 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.65 -59.81 10.09 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 27.9 m-20 -55.13 -38.41 68.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 0.762 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.691 HD23 HG13 ' B' ' 625' ' ' ILE . 4.1 mt -54.87 -45.13 74.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.49 ' CG ' HD23 ' A' ' 68' ' ' LEU . 2.1 mtmm -66.37 -45.49 79.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.494 HG22 HE21 ' A' ' 27' ' ' GLN . 0.9 OUTLIER -52.32 -56.17 16.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.419 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.494 HE21 HG22 ' A' ' 26' ' ' THR . 28.4 mm-40 -53.75 -51.01 64.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.52 HD13 ' HE3' ' A' ' 65' ' ' LYS . 21.2 mt -51.09 -42.24 24.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.76 -41.88 99.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.588 ' HB3' HD22 ' B' ' 621' ' ' ASN . 59.2 mm-40 -54.67 -54.19 44.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 1.007 HG21 HD21 ' B' ' 669' ' ' LEU . 42.0 t -60.14 -57.75 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 -46.44 -41.15 13.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.2 -55.47 5.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.718 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.12 -47.88 68.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.418 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.9 -25.75 12.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.8 -47.9 30.5 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.435 1.085 . . . . 0.0 110.99 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.2 -33.07 73.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 0.0 109.974 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.663 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -66.01 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -50.7 -27.71 7.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.345 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.783 ' C ' HE21 ' A' ' 41' ' ' GLN . . . -88.19 -0.37 82.93 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.783 HE21 ' C ' ' A' ' 40' ' ' GLY . 0.7 OUTLIER -141.24 103.94 4.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.603 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 70.3 m95 -163.79 144.35 8.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 108.022 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -74.33 -91.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 1.125 . . . . 0.0 110.259 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -158.76 43.73 0.47 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -161.81 -56.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.279 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.512 ' HB3' ' CE3' ' A' ' 42' ' ' TRP . . . -71.24 -23.52 62.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.603 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -59.4 -68.2 1.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.47 1.106 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 63.2 p -56.5 -28.45 59.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 0.795 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.798 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -71.48 -54.06 11.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.912 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.69 -56.83 5.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.515 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.5 OUTLIER -41.38 -53.46 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.51 -44.59 90.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.415 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -58.75 -31.76 68.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.912 HG23 ' O ' ' A' ' 50' ' ' ALA . 38.1 t -72.22 -55.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 25.4 t -49.34 -54.35 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.0 mtp180 -55.46 -50.0 70.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.583 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -59.84 -44.38 94.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.956 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.468 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 5.6 mt-30 -57.15 -57.51 12.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 110.293 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 mm-40 -51.93 -36.02 47.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.637 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -71.35 -33.4 69.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.616 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.15 -55.06 37.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -49.75 -53.68 23.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.254 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.13 -39.78 21.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.505 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.5 OUTLIER -70.53 -42.44 71.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.52 ' HE3' HD13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -53.65 -40.83 66.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.421 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 14.3 tp60 -67.97 -55.12 13.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.325 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.591 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.2 OUTLIER -58.53 -24.63 61.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.505 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 2.7 tp -72.1 -60.24 2.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.511 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.48 -50.59 72.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.164 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.523 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.5 pt-20 -45.72 -47.58 15.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.591 HD12 ' HG2' ' A' ' 67' ' ' GLU . 54.1 mt -74.72 -52.98 17.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -53.34 -24.81 12.97 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.8 m -91.52 -34.65 14.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.438 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.503 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -50.48 -26.31 4.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.52 HG21 ' CB ' ' A' ' 14' ' ' ALA . 16.0 mm -70.87 -55.73 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 0.0 109.265 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.436 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -55.87 -30.24 61.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.32 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -77.89 -25.31 48.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.529 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.75 -24.27 67.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.81 18.23 6.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.631 HG13 ' O ' ' A' ' 7' ' ' ALA . 2.1 t -91.21 90.99 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.4 pt20 -140.13 10.1 2.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.552 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.6 p90 -154.36 88.94 1.24 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.48 ' CB ' ' HB3' ' A' ' 11' ' ' ALA . 12.4 t -142.92 -55.09 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.019 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.2 mtp180 -88.37 18.26 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.16 58.12 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -123.3 34.65 5.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -93.65 10.12 34.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -53.38 -49.08 67.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -92.01 11.4 25.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -88.57 -20.54 24.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 3.2 pt20 -83.58 -15.79 47.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.332 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -85.12 -28.25 25.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.24 56.92 0.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 16.1 t -142.55 -64.57 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 110.03 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 15.2 p -54.31 -38.67 66.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -64.2 -69.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -50.16 109.49 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -173.94 89.77 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 30.1 p90 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 0.0 111.027 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 CA-C-O 120.449 0.166 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 9.1 t -55.64 -38.43 69.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.368 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -139.98 112.36 7.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -64.07 -30.28 71.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.329 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -43.05 -50.16 6.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.615 ' CE3' HG21 ' B' ' 611' ' ' ILE . 19.2 p-90 -155.37 103.1 2.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 12.0 t30 -71.38 99.98 2.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.595 ' CG ' ' N ' ' B' ' 609' ' ' ALA . 0.4 OUTLIER -54.74 -44.68 73.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.982 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 609' ' ' ALA . . . . . 0.595 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -66.86 -11.78 56.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.49 -51.75 1.4 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.565 1.166 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.615 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -69.28 -22.23 25.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.444 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 28.3 tt0 -70.92 -47.4 59.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.34 -22.93 40.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.718 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.04 -51.24 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.833 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -52.73 -54.25 36.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.85 42.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.937 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.513 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -71.46 -37.5 71.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.359 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.989 HG13 HG21 ' B' ' 676' ' ' ILE . 25.3 mm -61.43 -43.08 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -57.08 -59.6 4.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.15 -33.91 61.76 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.664 ' HB3' HG23 ' A' ' 31' ' ' VAL . 19.7 m-20 -75.59 -31.41 59.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.873 HG23 ' O ' ' B' ' 618' ' ' ILE . 38.8 t -67.27 -55.22 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 69.7 p -59.82 -36.87 77.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.382 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.47 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 57.2 m -51.61 -49.0 63.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.691 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -71.5 -29.92 37.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.5 t-160 -59.65 -48.32 82.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.568 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 m -80.66 -45.2 17.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.485 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 2.0 mt -44.14 -56.29 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.591 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -52.18 -44.65 64.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -64.87 -27.77 69.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -74.88 -49.61 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.625 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -68.5 -34.82 80.06 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.64 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.86 -32.35 63.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 0.81 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -71.83 -22.58 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.803 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -89.79 -24.16 21.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.974 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.35 -52.01 64.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.418 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -66.74 -19.87 65.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.401 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 27.1 mtmt -86.82 -33.96 19.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.803 HD22 ' O ' ' B' ' 635' ' ' SER . 0.8 OUTLIER -89.01 -11.27 44.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.698 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.11 -45.16 11.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.756 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -53.89 -30.63 46.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.598 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.56 -24.15 63.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.976 ' NE1' HG21 ' B' ' 654' ' ' VAL . 20.1 m-90 -92.08 -15.12 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 108.003 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.36 -20.71 3.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 168.81 -179.73 41.46 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.698 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -108.58 68.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.751 . . . . 0.0 110.031 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 169.49 -31.15 0.16 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.56 145.13 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.961 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.01 -36.37 28.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.301 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.01 -71.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.509 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 3.6 t80 -52.22 -34.46 45.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 110.96 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -57.64 -53.71 55.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.401 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -55.99 -25.01 44.69 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.449 1.093 . . . . 0.0 111.039 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.976 HG21 ' NE1' ' B' ' 643' ' ' TRP . 38.5 t -79.11 -47.37 22.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.453 0.737 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.525 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -49.01 -39.43 26.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.741 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.1 mp0 -71.39 -36.68 71.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 33.3 mtmt -67.56 -36.49 81.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.791 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 27.9 t-105 -67.48 -57.28 6.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.133 . . . . 0.0 108.023 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.05 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -64.61 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.741 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.87 -89.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 67.6 p -49.83 -25.81 3.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.791 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.53 -84.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.05 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.99 -28.13 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 110.413 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.637 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.6 tp10 -63.39 -50.92 67.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.273 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.985 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.9 tm? -77.34 -25.01 50.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -70.91 -52.34 20.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 667' ' ' ASN . . . . . . . . . . . . . 24.9 m120 -59.77 -52.63 64.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.583 ' HB1' ' HA ' ' A' ' 57' ' ' PHE . . . -49.89 -46.23 51.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 1.007 HD21 HG21 ' A' ' 31' ' ' VAL . 0.4 OUTLIER -60.42 -38.27 83.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.1 mt-30 -63.66 -52.03 62.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -71.13 -24.9 62.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.705 HD21 HG22 ' A' ' 54' ' ' VAL . 1.5 tm? -73.89 -41.98 61.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.747 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -82.9 -16.51 47.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.5 mmt180 -69.99 -28.56 65.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.798 HG21 ' CB ' ' A' ' 49' ' ' ALA . 31.8 m -105.55 -9.93 17.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.374 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.989 HG21 HG13 ' B' ' 618' ' ' ILE . 10.0 mt -96.52 -52.49 9.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.251 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.525 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 81.0 p -45.48 -29.42 1.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.513 ' HB3' ' CE1' ' B' ' 694' ' ' PHE . 0.1 OUTLIER -65.03 -21.78 66.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.833 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -47.12 -38.72 12.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -37.97 -83.14 0.01 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.6 1.188 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' B' ' 684' ' ' ALA . 3.9 mt-30 -120.52 -41.28 2.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.494 ' HB3' ' CB ' ' B' ' 678' ' ' GLU . . . -40.71 -68.07 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.414 ' CB ' ' HA ' ' B' ' 679' ' ' ALA . 12.1 ttp -39.84 -27.5 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -92.33 -42.22 9.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.473 ' N ' ' O ' ' B' ' 682' ' ' ALA . 58.1 m -71.72 -82.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.997 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -159.8 147.4 16.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.6 tm-20 -66.2 112.86 4.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 90.85 26.84 21.15 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.471 1.107 . . . . 0.0 111.003 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -82.27 -61.09 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.767 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.581 ' O ' ' CD1' ' B' ' 694' ' ' PHE . 3.3 m -83.18 144.57 9.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 27.4 m -118.14 -41.69 2.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.408 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -55.74 -36.17 64.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.433 ' O ' ' N ' ' B' ' 695' ' ' ALA . 0.0 OUTLIER -79.11 -38.5 36.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 0.755 . . . . 0.0 110.995 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' B' ' 690' ' ' VAL . 4.6 m-85 -58.39 83.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 695' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' B' ' 693' ' ' MET . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -137.08 -67.19 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 110.279 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.494 ' O ' ' CG ' ' A' ' 3' ' ' MET . 1.4 ptt? -122.64 73.75 1.15 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.522 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -99.65 -30.2 12.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.777 HG22 ' HB1' ' B' ' 641' ' ' ALA . 2.6 p -105.87 -5.05 20.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.446 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.583 ' O ' HG22 ' A' ' 9' ' ' THR . 0.2 OUTLIER -40.17 142.25 0.4 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.482 ' CB ' ' CE1' ' A' ' 82' ' ' TYR . . . -67.15 -20.19 65.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.3 -48.38 14.21 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.583 HG22 ' O ' ' A' ' 6' ' ' ASP . 14.9 t -66.22 -33.99 77.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.438 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.664 ' HB3' HG21 ' A' ' 80' ' ' VAL . 19.6 mt -69.18 -53.66 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.608 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -60.31 -26.84 66.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -34.44 75.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.263 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.1 mm-40 -98.44 -33.57 10.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.276 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.741 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -61.48 -56.53 19.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.39 -30.95 19.91 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.472 1.108 . . . . 0.0 110.951 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -78.32 -29.37 47.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.642 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.9 t80 -74.83 -56.41 4.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.416 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.16 -34.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.283 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -71.93 -48.64 43.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.642 HD12 ' HA ' ' A' ' 17' ' ' PHE . 31.4 mt -54.22 -50.43 55.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.359 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.503 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 2.0 t -58.09 -49.55 76.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -52.84 -59.81 8.82 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.476 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -55.82 -50.08 71.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.739 HD13 ' HB3' ' B' ' 628' ' ' LEU . 8.1 tp -48.51 -38.14 19.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.744 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -73.64 -36.82 65.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.452 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.0 OUTLIER -57.67 -45.84 85.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.399 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.591 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.0 mp0 -68.8 -50.17 52.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.771 HG21 ' HE2' ' A' ' 65' ' ' LYS . 74.9 mt -51.21 -51.36 23.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.56 -40.34 91.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 43.0 mt-30 -58.22 -48.32 80.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.259 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.939 HG21 HD21 ' B' ' 669' ' ' LEU . 39.1 t -63.92 -54.34 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -47.33 -39.78 15.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.04 -53.09 7.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.981 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.723 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.25 -44.61 68.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.432 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.427 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.88 -30.38 33.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.79 -46.27 31.36 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.426 ' O ' HG13 ' B' ' 611' ' ' ILE . 12.7 m -68.14 -35.98 78.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.646 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -62.58 -64.48 0.91 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.434 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -51.39 -21.74 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -90.19 -1.03 76.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.505 1.128 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.647 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -139.99 99.75 3.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 0.755 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.647 ' CD2' ' O ' ' A' ' 41' ' ' GLN . 55.5 m95 -161.8 178.8 8.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.008 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.418 ' C ' ' H ' ' A' ' 45' ' ' ALA . 0.6 OUTLIER 177.79 -61.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.315 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.636 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -68.7 48.93 0.46 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.528 1.142 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.418 ' H ' ' C ' ' A' ' 43' ' ' ARG . . . 64.23 -7.67 0.22 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 0.772 . . . . 0.0 109.259 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.636 ' H ' ' C ' ' A' ' 44' ' ' GLY . . . -55.92 -20.68 16.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.647 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -74.07 -64.78 2.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.5 p -50.26 -27.13 5.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.361 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.664 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -76.75 -51.5 11.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.937 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -74.09 -59.31 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.097 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.579 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.2 OUTLIER -40.3 -43.08 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.446 ' HB1' ' CZ ' ' A' ' 56' ' ' ARG . . . -68.23 -51.74 41.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.49 -31.04 55.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.937 HG23 ' O ' ' A' ' 50' ' ' ALA . 9.4 t -72.63 -51.69 26.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.3 t -50.97 -54.43 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.446 ' CZ ' ' HB1' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -55.11 -53.26 58.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.355 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.659 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.3 t80 -58.97 -44.88 91.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.993 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.451 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -54.91 -56.82 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 110.302 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -56.11 -28.9 59.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.335 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.484 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.55 -29.17 33.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.598 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -55.94 -39.09 71.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.303 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -71.59 -48.53 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.6 -44.01 46.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.519 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 1.8 mm-40 -70.56 -44.48 67.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.771 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -55.1 -31.07 60.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.466 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 61.9 tp60 -71.98 -55.93 6.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.324 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.409 ' HG2' ' O ' ' B' ' 657' ' ' LYS . 0.3 OUTLIER -62.38 -24.39 67.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.744 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.7 tp -69.87 -59.67 2.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.41 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.88 -53.49 53.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.521 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.7 pt-20 -44.45 -47.11 9.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 110.264 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.56 HG23 ' HH2' ' B' ' 643' ' ' TRP . 80.8 mt -73.29 -41.03 57.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.42 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 1.7 p -60.62 -28.05 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.41 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -92.11 -31.5 15.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.421 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.404 ' HB2' ' HA ' ' A' ' 71' ' ' ILE . 3.1 m-80 -49.92 -29.57 8.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.741 HG21 ' HB2' ' A' ' 14' ' ' ALA . 9.6 mm -74.07 -44.34 50.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -39.4 63.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -75.46 -21.0 58.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.28 -21.95 66.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 105.69 18.94 10.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.664 HG21 ' HB3' ' A' ' 10' ' ' LEU . 4.8 t -88.27 91.77 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 109.271 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 46.6 mt-30 -138.31 10.11 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.259 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.552 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 0.8 OUTLIER -165.5 120.13 1.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.971 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.7 t -143.66 -61.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.972 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 82.8 mtt85 -87.57 -81.8 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -120.94 -80.3 0.62 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.409 ' O ' ' C ' ' A' ' 87' ' ' GLU . 0.1 OUTLIER -130.27 43.21 3.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 86' ' ' ASP . 1.7 tp10 -37.47 -42.69 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.6 tm-20 -61.4 -52.98 62.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.291 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.416 ' HG2' ' O ' ' A' ' 94' ' ' SER . 1.8 tp-100 -91.5 25.13 2.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.232 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 91' ' ' GLN . 51.2 tt0 -46.0 -23.27 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 91' ' ' GLN . . . . . 0.414 ' C ' ' O ' ' A' ' 90' ' ' GLN . 1.7 mm-40 -37.18 -70.78 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.528 ' HB3' ' HB2' ' A' ' 97' ' ' MET . . . -121.59 -82.15 0.65 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.9 mp -122.35 -99.82 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.416 ' O ' ' HG2' ' A' ' 89' ' ' GLN . 2.1 t -147.4 -76.76 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.986 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 30.9 t -91.77 -19.93 22.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -68.22 -45.38 73.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.152 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.528 ' HB2' ' HB3' ' A' ' 92' ' ' ALA . 1.6 tmt? -56.69 136.89 54.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 103.68 -106.07 2.76 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.531 0.783 . . . . 0.0 110.956 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.479 0.18 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 2.9 m -42.5 -32.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -156.3 123.71 5.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.319 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 24.4 pt20 -61.72 -39.04 90.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 110.329 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mm100 -40.38 -53.59 2.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.32 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.655 ' CZ3' HG21 ' B' ' 611' ' ' ILE . 54.9 p-90 -148.1 102.08 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 108.016 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 2.3 m-20 -72.84 141.91 47.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.474 ' C ' ' CD1' ' B' ' 608' ' ' PHE . 6.8 p90 -56.63 -23.28 40.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 609' ' ' ALA . . . . . 0.429 ' HB2' ' CE1' ' B' ' 608' ' ' PHE . . . -91.35 -6.64 52.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.698 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -99.61 -49.12 1.56 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.655 HG21 ' CZ3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -66.02 -30.46 50.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -68.41 -55.47 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.55 -16.68 59.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.138 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.723 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -52.01 -51.65 55.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.724 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.77 -52.07 63.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.85 -29.87 43.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.997 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.478 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -74.45 -37.41 63.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.924 ' O ' HG23 ' B' ' 622' ' ' VAL . 49.6 mm -62.49 -47.01 95.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -56.0 -65.75 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -52.46 -33.08 39.48 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.48 ' HB3' HG23 ' A' ' 31' ' ' VAL . 36.9 m-20 -76.1 -32.62 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 0.759 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.924 HG23 ' O ' ' B' ' 618' ' ' ILE . 37.3 t -65.69 -55.49 19.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.7 p -58.46 -39.55 80.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.555 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 23.7 m -50.76 -48.16 59.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.044 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.507 HG13 HD12 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.83 -29.99 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.1 t-160 -60.13 -46.11 90.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 5.2 m -81.97 -48.03 11.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.046 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.739 ' HB3' HD13 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -43.03 -53.65 4.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.558 HD11 ' CB ' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -51.52 -43.75 62.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.05 -26.21 66.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -75.02 -45.11 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.4 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.7 -37.21 52.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.118 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.678 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.7 tptt -52.55 -35.99 54.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.5 mt-30 -67.28 -31.93 72.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.291 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.62 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -81.51 -19.39 42.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.012 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -63.03 -52.57 62.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -30.43 66.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 32.0 mtmt -79.13 -22.9 44.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.62 HD12 ' HB3' ' B' ' 635' ' ' SER . 13.5 mt -102.53 -10.19 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.708 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.85 -40.88 10.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.777 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -55.96 -30.68 62.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.544 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -58.36 -22.33 53.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.898 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.2 m-90 -92.51 -16.42 25.8 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.73 -20.45 3.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 167.9 -176.09 42.59 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.432 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 5.2 p -111.98 67.6 0.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 0.771 . . . . 0.0 110.018 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 173.92 -33.03 0.11 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.1 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.01 142.12 12.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.0 tp10 -49.53 -35.44 20.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.5 -71.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.708 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.1 t80 -52.53 -34.59 50.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -56.8 -54.7 43.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.43 -24.8 47.46 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.984 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.898 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.9 t -79.88 -40.5 20.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.483 0.754 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.515 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -57.81 -50.46 73.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 656' ' ' GLN . . . . . . . . . . . . . 16.7 pt20 -65.87 -44.72 84.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.409 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 44.0 mtmt -59.97 -26.7 66.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.678 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 41.1 t-105 -72.47 -54.26 9.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 108.022 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.04 ' O ' HG22 ' B' ' 663' ' ' THR . 0.5 OUTLIER -64.78 -39.17 93.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 660' ' ' ALA . . . . . . . . . . . . . . . -41.89 -85.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.25 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.519 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 39.0 p -52.21 -35.22 48.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 110.418 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.592 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -52.57 -83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.04 HG22 ' O ' ' B' ' 659' ' ' ASP . 1.2 t -43.92 -31.61 0.92 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.59 1.181 . . . . 0.0 110.435 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.7 tp10 -59.24 -48.62 80.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.679 HD21 HG12 ' A' ' 28' ' ' ILE . 4.2 tp -80.03 -30.61 39.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.32 98.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.7 p30 -74.31 -36.4 63.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.659 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -67.62 -43.75 79.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.939 HD21 HG21 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -63.14 -41.82 99.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -66.41 -53.72 32.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.32 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 48.1 t30 -61.32 -28.61 69.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.818 ' CD1' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.7 -46.09 48.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.74 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -72.09 -19.33 61.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.113 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.43 ' CD ' ' C ' ' B' ' 695' ' ' ALA . 8.1 mtt-85 -70.92 -31.16 67.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.329 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.664 HG21 ' CB ' ' A' ' 49' ' ' ALA . 32.6 m -106.26 -10.69 16.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.445 1.091 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.846 HG21 HG13 ' B' ' 618' ' ' ILE . 6.2 mt -95.66 -55.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.724 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 36.9 t -43.72 -29.59 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.711 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -65.39 -29.73 70.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.548 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -44.82 -26.99 0.46 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.418 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.25 -84.02 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.532 1.145 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -120.44 -13.08 8.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.711 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -52.26 -62.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 2.3 mmm -45.28 -23.25 0.17 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -90.58 -40.36 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.414 ' N ' ' O ' ' B' ' 682' ' ' ALA . 18.1 m -51.53 -82.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.47 HG23 ' N ' ' B' ' 687' ' ' GLU . 0.3 OUTLIER -171.58 168.56 6.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 110.382 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 687' ' ' GLU . . . . . 0.47 ' N ' HG23 ' B' ' 686' ' ' THR . 1.8 pt-20 -83.34 112.44 19.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 90.16 8.05 67.1 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 17.3 t-20 -60.85 -60.68 3.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 0.78 . . . . 0.0 109.24 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 27.1 m -80.22 130.33 36.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.64 ' O ' ' HB2' ' B' ' 695' ' ' ALA . 1.0 OUTLIER -140.74 -48.7 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 110.383 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -75.99 -68.02 1.61 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.47 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 10.4 ptm -48.53 -42.02 31.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 110.964 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.41 ' CE2' ' HA ' ' B' ' 678' ' ' GLU . 3.0 m-85 -108.48 91.73 3.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 695' ' ' ALA . . . . . 0.64 ' HB2' ' O ' ' B' ' 691' ' ' THR . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -104.81 -45.54 4.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 18.7 mmt -73.09 71.76 1.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.986 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.403 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -100.04 -18.49 16.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . 1.124 HG22 ' HB1' ' B' ' 641' ' ' ALA . 69.4 p -115.62 -7.26 12.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.374 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -41.93 145.46 0.34 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.499 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -62.01 -19.89 63.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.431 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -63.54 -46.64 85.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.438 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -75.64 -47.06 28.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 110.446 179.949 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.795 HD13 HG23 ' A' ' 75' ' ' ILE . 15.6 mt -55.77 -51.56 66.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.544 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -59.98 -28.32 67.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.431 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.23 -34.01 59.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.461 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 4.3 mt-10 -90.81 -56.44 3.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.563 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.17 -35.56 59.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.86 -44.48 81.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.96 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ASN . . . . . 0.461 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.8 p30 -76.52 -30.54 57.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 0.757 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.589 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.8 t80 -67.1 -52.78 37.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 111.053 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.29 -30.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -75.62 -41.07 55.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.337 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.614 HG23 HD23 ' B' ' 628' ' ' LEU . 16.6 mt -67.44 -45.49 85.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' SER . . . . . 1.015 ' HA ' HD11 ' A' ' 68' ' ' LEU . 3.3 t -61.65 -55.1 34.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.026 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.85 -46.46 92.36 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.465 ' OD2' HD21 ' B' ' 628' ' ' LEU . 43.8 t0 -62.98 -36.92 85.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 0.76 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.9 HD11 HD22 ' B' ' 629' ' ' LEU . 4.2 mt -59.33 -53.8 54.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 ttpp -61.68 -37.42 84.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.653 HG22 ' OE1' ' A' ' 27' ' ' GLN . 1.7 m -55.7 -56.52 19.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.376 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.653 ' OE1' HG22 ' A' ' 26' ' ' THR . 5.1 mm100 -55.5 -47.69 75.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.25 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.546 HD11 ' HG ' ' B' ' 665' ' ' LEU . 1.1 mt -52.43 -44.83 44.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -42.78 99.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.42 ' O ' ' HB ' ' A' ' 34' ' ' THR . 32.3 mm-40 -55.62 -50.67 69.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.301 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.877 HG21 HD21 ' B' ' 669' ' ' LEU . 19.8 t -62.02 -56.48 17.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.419 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 19.2 mt-10 -47.53 -40.85 19.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.298 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -55.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.51 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.05 -41.96 65.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.638 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -55.81 -17.96 7.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.43 -59.73 6.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -59.55 -33.98 72.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.638 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -61.72 -71.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.5 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.7 OUTLIER -52.21 -21.36 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 110.35 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.529 ' O ' ' CD1' ' B' ' 606' ' ' TRP . . . -89.67 0.67 80.36 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.671 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -148.61 113.7 5.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 0.0 110.338 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.671 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 58.6 m95 -166.92 174.79 8.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 107.999 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.539 ' O ' ' N ' ' A' ' 45' ' ' ALA . 0.1 OUTLIER -174.78 -63.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.7 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -65.51 51.62 0.14 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' A' ' 43' ' ' ARG . . . 60.66 -7.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.7 ' H ' ' C ' ' A' ' 44' ' ' GLY . . . -55.79 -21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.635 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -72.2 -66.51 2.07 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.534 1.146 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 40.3 p -51.25 -28.23 11.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 0.742 . . . . 0.0 110.403 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.753 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -75.3 -52.81 9.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.805 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -73.43 -58.04 3.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.607 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.5 OUTLIER -39.71 -51.86 2.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.287 -179.938 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -62.71 -48.0 81.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.303 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.459 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.68 -27.96 66.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.16 . . . . 0.0 109.256 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.805 HG23 ' O ' ' A' ' 50' ' ' ALA . 59.9 t -74.2 -39.09 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.4 t -66.01 -53.17 40.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 -55.41 -49.84 71.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.256 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.538 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.2 t80 -62.9 -43.55 98.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 110.984 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.475 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 4.9 mm-40 -57.58 -58.99 5.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.27 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -55.44 -31.71 62.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.123 . . . . 0.0 110.308 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.65 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -77.56 -28.19 51.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.927 ' HB1' ' HZ2' ' A' ' 65' ' ' LYS . . . -56.46 -56.35 22.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -51.77 -51.92 52.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -50.52 -37.49 39.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.531 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.07 -36.47 61.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.927 ' HZ2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.61 -33.1 70.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -68.38 -54.02 20.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.331 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.42 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 0.3 OUTLIER -69.46 -28.89 66.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 1.015 HD11 ' HA ' ' A' ' 21' ' ' SER . 7.1 tp -74.72 -38.73 62.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.343 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -76.64 -49.42 16.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.49 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.2 pt-20 -52.44 -46.49 66.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.546 ' O ' HD12 ' A' ' 75' ' ' ILE . 29.6 mt -64.37 -48.78 83.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.107 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.9 p -59.81 -25.09 64.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.3 m -92.35 -27.34 17.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 110.413 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.4 m-80 -50.99 -55.95 14.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 1.055 HG22 HG11 ' A' ' 80' ' ' VAL . 1.3 mp -59.49 -46.71 92.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -49.66 -40.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.5 mm100 -80.17 -14.88 58.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.358 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.18 -23.88 67.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.63 17.58 6.45 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 1.055 HG11 HG22 ' A' ' 75' ' ' ILE . 1.4 p -104.84 91.42 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -137.63 9.74 2.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.537 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 2.9 p90 -152.03 117.06 5.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.416 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 11.9 p -123.12 -41.65 2.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.995 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -77.98 -72.02 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.275 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.21 -82.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -138.43 -82.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -98.29 10.28 41.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.252 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.67 -30.89 0.4 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -58.64 -63.26 1.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.331 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 8.8 tt0 -73.95 -8.91 57.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -92.84 10.89 29.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -90.74 35.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.456 HD22 ' HA ' ' A' ' 93' ' ' LEU . 0.4 OUTLIER -110.19 60.67 0.6 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 32.6 t -115.34 -44.01 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.971 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -38.73 -66.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 110.014 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.87 -52.01 64.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.514 1.134 . . . . 0.0 110.318 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 13.8 ttt -81.07 88.62 5.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -173.33 -135.98 2.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.493 1.12 . . . . 0.0 111.032 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 74.7 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.525 0.779 . . . . 0.0 110.984 -179.999 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 11.4 mtm . . . . . 0 N--CA 1.454 -0.264 0 CA-C-O 120.546 0.213 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 2.4 t -68.33 -31.68 71.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 110.375 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -151.79 111.58 4.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 46.4 tt0 -57.54 -38.29 74.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -38.26 -51.3 1.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.324 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.701 ' CZ3' HG21 ' B' ' 611' ' ' ILE . 62.8 p-90 -149.07 102.51 3.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 108.0 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 62.3 m-20 -71.11 155.93 40.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -68.64 -48.05 65.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -67.81 -8.48 36.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.464 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -96.95 -60.28 0.97 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.701 HG21 ' CZ3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -59.95 -33.4 52.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 55.9 tt0 -64.12 -48.33 76.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.08 -17.17 50.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.495 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -52.87 -52.39 57.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.653 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -53.82 -51.59 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.56 -29.55 26.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.021 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.08 -32.75 61.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.889 HG13 HG21 ' B' ' 676' ' ' ILE . 46.5 mm -68.65 -48.5 71.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -52.04 -65.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.296 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.95 -34.05 37.49 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.602 ' HB3' HG23 ' A' ' 31' ' ' VAL . 16.9 m-20 -75.52 -31.59 60.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.775 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.801 HG22 HD22 ' B' ' 669' ' ' LEU . 25.6 t -66.85 -54.22 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 56.8 p -60.14 -37.87 81.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.435 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 68.4 m -51.77 -49.85 61.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 109.958 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.729 HG13 HD23 ' A' ' 24' ' ' LEU . 0.7 OUTLIER -69.19 -30.0 44.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.4 t-160 -58.51 -49.68 76.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.638 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.37 -46.33 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.614 HD23 HG23 ' A' ' 20' ' ' ILE . 3.1 mt -43.03 -55.15 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.338 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.9 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.62 -44.94 63.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -66.89 -26.95 67.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 631' ' ' GLU . . . . . 0.412 ' C ' HD13 ' A' ' 20' ' ' ILE . 2.6 mt-10 -74.71 -47.32 32.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.311 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.562 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.73 -35.88 66.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.634 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.6 tptt -56.66 -33.68 66.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 0.756 . . . . 0.0 109.34 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -68.99 -20.41 64.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.61 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -91.48 -34.74 14.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.025 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -43.18 -50.91 6.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.421 HG22 ' H ' ' B' ' 637' ' ' THR . 0.1 OUTLIER -65.76 -27.86 68.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.151 . . . . 0.0 110.416 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.506 ' N ' ' O ' ' B' ' 635' ' ' SER . 30.9 mtmt -80.72 -27.99 36.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.61 HD22 ' O ' ' B' ' 635' ' ' SER . 2.1 mm? -93.41 -11.79 31.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.626 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.25 -43.6 15.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 1.124 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -57.3 -31.09 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -58.92 -21.37 57.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.911 ' NE1' HG21 ' B' ' 654' ' ' VAL . 23.5 m-90 -95.6 4.96 52.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 108.03 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 102.74 8.96 41.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.443 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 136.98 178.28 15.7 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.585 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.3 p -104.78 -19.54 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 0.776 . . . . 0.0 110.01 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.2 21.38 42.59 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.98 133.67 52.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.981 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -50.85 -23.73 3.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -59.28 -70.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.626 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.5 t80 -50.9 -30.22 14.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 110.967 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.437 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 2.6 mt-30 -59.57 -56.59 20.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.468 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -54.67 -23.1 27.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.911 HG21 ' NE1' ' B' ' 643' ' ' TRP . 24.6 t -79.41 -42.54 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.508 0.77 . . . . 0.0 109.315 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.498 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -51.12 -55.05 19.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.621 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.9 pm0 -62.42 -36.59 82.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 21.1 mtmt -65.94 -28.55 69.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.759 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 47.7 t-105 -77.23 -56.28 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 107.996 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.044 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -63.66 -27.78 69.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.621 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.83 -90.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.442 HG23 ' H ' ' B' ' 661' ' ' THR . 44.9 p -50.67 -24.55 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.438 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.759 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.82 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.044 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.1 OUTLIER -45.77 -27.27 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.39 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.65 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 9.2 tp10 -62.94 -49.89 72.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.331 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.878 ' CD1' HD12 ' B' ' 669' ' ' LEU . 2.1 tm? -77.89 -26.7 49.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -69.62 -49.33 54.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' B' ' 663' ' ' THR . 82.3 m-20 -63.44 -50.68 68.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.538 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -51.37 -42.76 61.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.878 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -62.04 -41.73 98.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.525 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.2 mt-30 -61.21 -50.77 71.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -72.67 -25.31 61.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.666 HD21 HG22 ' A' ' 54' ' ' VAL . 1.2 tm? -75.95 -41.4 51.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.664 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -83.01 -16.65 46.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.525 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.0 OUTLIER -70.63 -29.76 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.753 HG21 ' CB ' ' A' ' 49' ' ' ALA . 39.8 m -104.32 -8.12 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.38 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.889 HG21 HG13 ' B' ' 618' ' ' ILE . 7.2 mt -97.84 -52.9 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.653 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 13.1 t -43.6 -30.08 0.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.986 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.651 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 13.7 pt-20 -63.69 -31.93 73.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.301 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.621 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -40.95 -31.33 0.17 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -46.56 -83.16 0.03 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.447 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.4 mm-40 -120.81 -39.92 2.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.752 . . . . 0.0 110.297 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.957 ' HB1' HG21 ' B' ' 690' ' ' VAL . . . -43.25 -66.38 0.38 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -40.28 -26.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 111.003 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.73 -45.06 9.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.44 ' N ' ' O ' ' B' ' 682' ' ' ALA . 15.0 m -52.59 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.983 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.1 m -167.89 157.24 9.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.362 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -94.29 120.46 34.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 105.05 -9.95 47.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.528 1.143 . . . . 0.0 110.976 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -102.12 -32.95 9.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.957 HG21 ' HB1' ' B' ' 682' ' ' ALA . 20.9 m -88.24 103.84 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 15.4 m -139.07 -50.92 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.407 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -44.43 -41.86 6.9 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.16 -70.7 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 0.758 . . . . 0.0 110.977 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -117.97 138.24 52.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 695' ' ' ALA . . . . . 0.404 ' HB2' ' NE ' ' B' ' 674' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -122.42 -62.19 1.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -132.49 101.67 5.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.605 ' O ' HG21 ' A' ' 9' ' ' THR . 0.0 OUTLIER -97.33 -2.13 43.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.456 ' O ' ' C ' ' A' ' 6' ' ' ASP . 5.0 t -72.46 -1.79 17.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.387 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.456 ' C ' ' O ' ' A' ' 5' ' ' THR . 23.0 m-20 -35.99 132.36 0.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.323 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.76 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -61.98 -25.91 67.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.79 84.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.605 HG21 ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -76.18 -41.35 49.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.397 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.792 HD13 HG23 ' A' ' 75' ' ' ILE . 12.3 mt -58.59 -55.93 28.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.588 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.19 -30.49 64.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -64.62 -35.37 80.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.54 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.1 mp0 -99.14 -36.15 9.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.97 -49.14 77.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.09 -31.19 8.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -85.65 -26.76 25.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 0.785 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.76 ' HA ' HD12 ' A' ' 20' ' ' ILE . 80.9 t80 -74.62 -55.85 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.965 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.5 -38.49 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.132 . . . . 0.0 110.309 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -66.01 -46.51 77.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.284 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.76 HD12 ' HA ' ' A' ' 17' ' ' PHE . 18.1 mt -58.88 -46.33 91.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 17.0 p -57.83 -55.29 36.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.57 -60.22 8.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.754 ' HB3' HD21 ' B' ' 628' ' ' LEU . 20.8 t0 -50.57 -50.79 52.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 0.778 . . . . 0.0 109.286 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.757 HD13 ' HB3' ' B' ' 628' ' ' LEU . 11.4 tp -50.17 -38.33 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.471 ' HD3' HD23 ' A' ' 68' ' ' LEU . 1.2 mmmm -72.15 -46.44 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -52.32 -39.97 61.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 110.401 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 36.3 mm-40 -71.18 -48.48 51.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.949 HG21 ' HE2' ' A' ' 65' ' ' LYS . 78.2 mt -53.85 -46.93 64.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -62.69 -41.8 99.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -55.08 -42.6 73.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.943 HG21 HD21 ' B' ' 669' ' ' LEU . 24.7 t -69.15 -55.1 16.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.4 ' OE1' ' OE1' ' A' ' 58' ' ' GLN . 1.8 mt-10 -45.87 -41.65 11.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.28 -55.26 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.979 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.451 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -53.1 -47.2 68.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.434 ' O ' ' N ' ' A' ' 38' ' ' LEU . . . -52.41 -34.38 47.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.03 -42.97 24.05 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -71.97 -20.87 61.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 0.769 . . . . 0.0 110.042 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.693 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -82.49 -61.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.425 ' CD ' ' O ' ' A' ' 35' ' ' ALA . 1.2 pm0 -52.05 -27.49 13.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.13 -2.44 80.55 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.546 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -136.94 99.82 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 0.799 . . . . 0.0 110.291 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 62.4 m95 -161.92 163.14 29.29 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -100.37 -46.58 5.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -175.3 -81.61 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.473 1.108 . . . . 0.0 111.018 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.7 -65.67 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 0.747 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -50.11 -28.43 7.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.547 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -65.11 -68.55 1.62 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.544 1.152 . . . . 0.0 110.972 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 44.8 p -58.61 -33.88 70.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 110.408 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.814 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -63.5 -53.76 46.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.722 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -70.14 -53.34 17.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.53 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.4 OUTLIER -46.66 -55.67 7.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.337 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.488 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -59.99 -22.55 62.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 50' ' ' ALA . . . -78.99 -56.19 4.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.722 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -61.78 -39.78 84.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.353 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.538 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.51 -51.78 68.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.538 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 1.1 mtt-85 -63.5 -42.9 98.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.632 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -64.64 -37.41 87.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.41 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.8 mm-40 -61.43 -52.13 65.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.405 ' O ' ' HE2' ' A' ' 63' ' ' LYS . 3.5 mm-40 -59.97 -29.69 68.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.468 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -80.07 -28.92 39.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.52 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -55.46 -43.88 75.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -60.34 -57.47 12.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.424 ' CE ' ' HA ' ' A' ' 60' ' ' ALA . 4.7 mtmt -48.14 -38.61 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.689 ' NE2' HD21 ' B' ' 629' ' ' LEU . 0.3 OUTLIER -74.57 -34.7 62.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.949 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -66.57 -30.49 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.423 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -76.81 -54.24 6.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.473 ' HG3' ' N ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -54.46 -29.94 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.526 HD13 ' OE1' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.04 -57.88 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.531 ' O ' ' N ' ' A' ' 73' ' ' THR . 5.2 t0 -63.77 -51.84 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.517 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.8 pt-20 -45.89 -47.33 16.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.718 ' O ' HD12 ' A' ' 75' ' ' ILE . 15.6 mt -74.95 -53.61 16.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.402 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 7.4 p -53.85 -23.53 12.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.004 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.531 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -92.69 -31.67 15.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -49.45 -54.8 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.247 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.792 HG23 HD13 ' A' ' 10' ' ' LEU . 2.2 mp -59.34 -45.0 93.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.2 mmp_? -52.75 -39.71 62.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.324 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.0 mm100 -78.28 -18.05 55.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.81 -23.85 67.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.13 18.43 6.78 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.026 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.76 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.7 t -90.06 90.93 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -142.28 10.81 1.92 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.3 p90 -155.62 87.78 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.496 ' CB ' ' HB3' ' A' ' 11' ' ' ALA . 6.1 t -143.58 -55.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.983 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.46 ' O ' ' CG ' ' A' ' 84' ' ' ARG . 15.2 ttm105 -87.58 17.74 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -75.61 57.06 0.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 11.6 t0 -97.41 41.58 1.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -86.92 10.38 16.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -56.77 -18.47 12.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -94.14 18.2 11.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -13.48 40.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 110.305 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.79 -14.36 39.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -122.09 31.59 6.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -107.7 58.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 63.8 p -113.88 -46.64 3.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 31.7 t -61.7 -16.45 49.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -83.96 -63.05 1.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.66 142.1 44.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 176.37 -70.22 0.08 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 0.0 111.002 179.987 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 601' ' ' MET . . . . . 0.403 ' C ' ' N ' ' B' ' 603' ' ' GLU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.497 0.189 . . . . 0.0 110.99 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.0 m -40.7 -29.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 110.41 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 603' ' ' GLU . . . . . 0.465 ' N ' ' CD ' ' B' ' 603' ' ' GLU . 0.0 OUTLIER -169.66 125.77 0.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.261 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.7 -40.2 94.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -41.04 -44.53 2.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.564 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 26.0 p-90 -162.71 92.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 107.985 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -58.48 114.55 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.424 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.8 OUTLIER -59.19 -41.66 89.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.965 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -76.05 -1.49 26.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -93.85 -61.58 1.1 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 110.967 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.524 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -69.1 -21.39 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.56 0.8 . . . . 0.0 109.29 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.0 tt0 -64.64 -52.38 57.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.318 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.14 -16.21 41.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.469 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -46.24 -52.51 12.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.82 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.51 -49.2 75.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.1 -29.89 46.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.992 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.451 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -75.23 -39.94 59.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.93 HG13 HG21 ' B' ' 676' ' ' ILE . 32.3 mm -61.59 -45.32 98.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -56.58 -62.6 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.48 -34.94 60.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.536 1.147 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.657 ' HB3' HG23 ' A' ' 31' ' ' VAL . 10.5 m120 -74.43 -33.29 62.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 0.783 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.87 HG23 ' O ' ' B' ' 618' ' ' ILE . 23.0 t -65.4 -54.95 22.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 76.3 p -59.21 -37.99 78.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.409 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.523 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.4 OUTLIER -51.93 -47.97 64.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 110.006 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.592 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -71.78 -30.29 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.4 t-160 -60.22 -46.88 88.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.572 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 16.0 m -81.11 -46.93 14.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.757 ' HB3' HD13 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -43.53 -54.55 4.81 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.689 HD21 ' NE2' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -51.74 -44.96 63.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 8.6 t70 -65.84 -29.61 70.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -72.83 -50.67 22.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.524 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -67.01 -36.86 91.55 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.4 tptt -55.37 -34.68 64.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 0.769 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.501 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 6.4 mm-40 -66.35 -25.56 66.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.775 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.05 -33.97 20.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.04 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -44.91 -51.65 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -62.48 -29.05 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.54 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 6.9 mttp -76.99 -40.28 47.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.775 HD22 ' O ' ' B' ' 635' ' ' SER . 1.7 mm? -82.41 -10.5 59.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.593 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -44.67 -45.15 9.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.525 ' HA ' ' HA2' ' B' ' 645' ' ' GLY . . . -58.84 -32.4 69.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -52.23 -21.64 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.942 ' NE1' HG21 ' B' ' 654' ' ' VAL . 27.2 m-90 -101.13 -26.32 13.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 108.004 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 179.53 -71.15 0.07 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.525 ' HA2' ' HA ' ' B' ' 641' ' ' ALA . . . 172.84 52.29 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.593 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 78.4 p 55.09 165.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 0.762 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 50.55 19.45 3.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 26.9 p -103.27 138.3 40.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 109.962 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 5.5 pt-20 -48.22 -43.01 31.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.276 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.3 -62.5 1.67 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.57 ' CD1' ' HA ' ' B' ' 640' ' ' ALA . 6.0 t80 -57.56 -30.77 65.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -60.95 -53.1 61.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 110.286 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.9 -24.4 49.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.942 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.3 t -80.09 -44.36 22.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.452 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -53.29 -46.48 69.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.69 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.1 mp0 -66.45 -35.93 81.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.348 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -68.48 -28.41 67.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.833 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 18.3 t-105 -75.86 -55.35 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 107.987 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.013 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -66.37 -28.54 68.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.59 -89.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.447 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 44.8 p -49.93 -24.17 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.833 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.04 -83.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.013 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.25 -25.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.426 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 5.2 tp10 -65.46 -49.12 70.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 0.0 110.308 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.949 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.42 -25.14 42.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -71.39 -49.42 42.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.516 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -65.06 -39.46 93.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.632 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.97 -38.56 89.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.943 HD21 HG21 ' A' ' 31' ' ' VAL . 1.4 mt -67.32 -46.79 72.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -59.02 -53.27 60.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -59.65 -27.25 66.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.848 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.7 OUTLIER -73.67 -56.56 4.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.633 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -63.45 -17.21 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -71.13 -35.43 71.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.814 HG21 ' HB3' ' A' ' 49' ' ' ALA . 61.0 m -106.45 -9.18 16.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.382 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.93 HG21 HG13 ' B' ' 618' ' ' ILE . 4.5 mt -95.96 -53.73 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.82 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 22.9 t -45.5 -30.52 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.991 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.689 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -62.1 -24.04 66.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.345 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.575 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -46.07 -25.54 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.423 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -53.86 -83.47 0.04 OUTLIER Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.531 1.144 . . . . 0.0 110.993 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.602 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.3 mt-30 -118.95 -39.11 2.97 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 0.733 . . . . 0.0 110.292 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.733 ' C ' HG12 ' B' ' 690' ' ' VAL . . . -39.09 -67.94 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.135 . . . . 0.0 109.331 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 2.7 tmm? -40.97 -33.85 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 111.024 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.602 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -72.19 -45.0 62.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.487 ' N ' ' O ' ' B' ' 682' ' ' ALA . 64.8 m -38.08 -82.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 m -170.76 146.2 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.399 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -64.41 124.43 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.99 -13.3 61.64 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.515 1.134 . . . . 0.0 111.049 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -105.48 7.08 32.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 0.769 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.733 HG12 ' C ' ' B' ' 682' ' ' ALA . 0.5 OUTLIER -76.67 126.86 37.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.675 ' O ' ' CD2' ' B' ' 694' ' ' PHE . 22.4 m -92.17 16.82 10.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.353 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 692' ' ' GLY . . . . . 0.494 ' HA2' ' CE2' ' B' ' 694' ' ' PHE . . . -37.18 -28.73 0.03 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.488 1.117 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.504 ' N ' ' O ' ' B' ' 691' ' ' THR . 2.3 mtt -82.08 33.03 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 0.0 111.007 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.675 ' CD2' ' O ' ' B' ' 691' ' ' THR . 0.5 OUTLIER -91.77 165.09 13.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 -179.99 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -108.34 -61.94 1.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.13 169.5 13.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 111.012 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.59 -67.22 0.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.261 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.722 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.6 OUTLIER -115.58 -77.47 0.57 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.153 . . . . 0.0 110.435 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.541 ' N ' ' OG1' ' A' ' 5' ' ' THR . 1.3 m-20 161.02 131.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.507 ' O ' HG13 ' A' ' 80' ' ' VAL . . . -68.8 -46.84 67.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 12' ' ' GLN . . . -56.44 -48.54 76.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.608 1.192 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.522 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.18 -55.48 34.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 110.396 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.769 HD22 ' HB2' ' B' ' 642' ' ' ALA . 37.2 mt -59.67 -38.23 80.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.607 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -71.41 -28.24 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -74.4 -31.47 62.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.343 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 5.3 mt-10 -94.96 -49.96 5.32 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.797 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.19 -26.58 17.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -67.08 -49.8 50.86 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.524 1.14 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ASN . . . . . 0.48 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.5 p30 -66.55 -26.54 67.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.75 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.669 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.8 t80 -73.24 -55.08 6.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.63 -33.92 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.45 -42.7 64.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.669 HD12 ' HA ' ' A' ' 17' ' ' PHE . 28.0 mt -61.87 -47.47 93.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 36.3 t -59.9 -43.92 94.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 110.034 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.74 -60.32 7.09 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.734 ' HB3' HD21 ' B' ' 628' ' ' LEU . 44.0 t0 -52.61 -48.51 66.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 0.794 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 1.036 HD23 HD11 ' A' ' 68' ' ' LEU . 11.2 tp -51.84 -50.87 60.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.469 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -61.94 -43.12 99.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.325 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.449 HG22 HE21 ' A' ' 27' ' ' GLN . 1.2 m -52.69 -52.52 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.361 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.449 HE21 HG22 ' A' ' 26' ' ' THR . 22.6 mm-40 -61.45 -43.03 99.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.564 HG12 HD21 ' B' ' 665' ' ' LEU . 64.5 mt -57.12 -37.83 57.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -68.52 -39.91 81.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.435 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 40.9 mm-40 -54.9 -47.68 74.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 0.0 110.268 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.9 HG21 HD21 ' B' ' 669' ' ' LEU . 48.4 t -64.76 -54.25 32.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.426 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 26.6 mt-10 -46.93 -38.88 11.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -53.54 6.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.019 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.438 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.1 m -52.42 -46.8 66.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 110.412 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.456 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.81 -29.97 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.61 -48.25 22.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -66.46 -34.1 77.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.588 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.1 mm? -65.28 -65.4 0.68 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.456 ' CD ' ' O ' ' A' ' 35' ' ' ALA . 1.2 pm0 -52.64 -24.47 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.37 1.64 82.36 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.536 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 3.2 tm0? -143.09 100.09 3.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.548 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 61.6 m95 -159.85 148.25 17.28 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.4 mtt180 -102.7 -49.29 3.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.502 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . -176.03 145.45 7.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 71.41 -65.82 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 0.76 . . . . 0.0 109.307 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.49 ' HB2' ' CE2' ' B' ' 694' ' ' PHE . . . -51.47 -35.39 39.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -62.54 -67.48 2.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.033 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.5 p -56.87 -29.98 63.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 0.723 . . . . 0.0 110.425 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.773 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -70.2 -51.63 29.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.738 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -69.64 -52.91 21.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.522 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.7 OUTLIER -46.68 -56.44 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.343 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.517 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -59.15 -23.58 62.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.269 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.579 ' HB3' ' O ' ' A' ' 50' ' ' ALA . . . -78.36 -58.12 3.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.738 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -59.33 -40.01 80.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.543 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.94 -51.75 69.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.543 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.2 OUTLIER -61.8 -43.51 98.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.571 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -65.68 -39.23 91.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.969 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.476 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 4.5 mm-40 -57.99 -59.08 5.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 44.4 mm-40 -54.04 -33.35 57.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.538 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.96 -28.91 43.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.81 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.5 -48.67 76.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -61.99 -48.85 78.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.362 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.505 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.1 OUTLIER -50.01 -36.53 28.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.486 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.8 OUTLIER -74.22 -43.74 55.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.238 -179.946 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.81 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.87 -37.75 74.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.404 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 6.8 tp60 -66.62 -54.34 24.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.426 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -62.63 -25.28 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 1.036 HD11 HD23 ' A' ' 24' ' ' LEU . 12.3 mt -70.88 -54.14 12.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.474 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -66.75 -51.54 54.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.7 pt-20 -46.62 -46.48 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.589 HG23 ' CH2' ' B' ' 643' ' ' TRP . 78.3 mt -71.93 -45.03 66.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.8 p -60.54 -25.31 66.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.474 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.23 -29.2 17.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.391 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.462 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.2 m-80 -52.77 -26.97 15.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.797 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.7 mm -72.9 -45.84 54.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.418 ' N ' ' CD ' ' A' ' 76' ' ' ARG . 1.2 mpt_? -56.02 -38.75 70.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.318 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -76.4 -21.58 55.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.555 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -64.15 -19.93 65.64 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 109.85 18.36 8.95 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.565 HG21 ' CB ' ' A' ' 10' ' ' LEU . 2.6 t -97.46 91.15 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.51 0.77 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.0 10.49 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.7 p90 -151.94 88.83 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.607 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -142.8 -53.59 0.4 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.0 18.1 4.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.31 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -72.06 57.15 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -119.56 41.29 3.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.2 mt-10 -74.25 -2.17 23.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -48.19 -41.65 27.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 28.8 mt-30 -95.21 21.01 8.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.317 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 93' ' ' LEU . 0.1 OUTLIER -46.65 -37.81 8.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -50.48 -20.56 1.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -91.46 35.36 0.94 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.964 ' O ' HD22 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -71.29 55.08 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.9 m -91.65 10.29 28.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.969 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 32.8 t -71.38 -47.53 55.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.999 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 24.8 tt0 -74.54 -49.95 19.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.286 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.8 tmm? -56.74 107.83 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.033 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -149.48 -163.89 11.32 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.543 1.152 . . . . 0.0 110.964 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.524 0.779 . . . . 0.0 111.005 -179.981 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.51 0.195 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 40.8 m -39.15 -39.59 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.437 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -154.04 112.41 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.128 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.17 -32.93 62.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -51.62 -43.3 62.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.66 ' CE3' HG21 ' B' ' 611' ' ' ILE . 53.4 p-90 -158.35 89.23 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 107.984 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 65.3 m-20 -53.98 122.16 9.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.466 ' HA ' HG22 ' B' ' 611' ' ' ILE . 1.7 t80 -67.82 -45.09 75.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 111.044 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -61.67 -14.66 33.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.497 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -95.63 -63.52 0.97 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.507 1.129 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.66 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -56.24 -21.75 12.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 0.782 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.43 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 25.6 tt0 -70.8 -57.91 4.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -78.92 -17.23 55.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.497 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -45.73 -49.67 14.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.6 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.52 -51.1 70.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -30.65 36.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.97 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.13 -39.65 65.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.854 ' O ' HG23 ' B' ' 622' ' ' VAL . 23.9 mm -59.71 -44.52 93.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -56.48 -57.95 10.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -57.67 -37.96 85.77 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.507 1.129 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.661 ' HB3' HG23 ' A' ' 31' ' ' VAL . 24.1 m120 -71.99 -33.61 68.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 0.76 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.854 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.7 t -64.25 -53.64 40.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 65.9 p -61.59 -38.25 86.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.448 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 0.4 OUTLIER -50.59 -48.31 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.95 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.549 HG13 HD12 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -70.36 -29.79 40.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.1 t-160 -60.76 -46.82 88.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.596 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.2 m -81.27 -47.88 12.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.965 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.911 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.6 mt -43.13 -54.33 4.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.618 HD11 ' HB2' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -53.0 -45.49 67.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.98 -26.28 68.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -75.6 -49.8 17.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.501 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -68.4 -35.83 82.84 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.8 tptt -56.51 -32.41 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -70.77 -22.79 62.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.699 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.4 OUTLIER -90.7 -30.21 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.964 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -48.82 -51.36 29.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -21.74 65.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.413 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 33.2 mtmt -84.57 -29.26 26.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.699 HD22 ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.27 -14.92 24.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.757 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.83 -36.89 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.722 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -61.72 -28.99 69.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.769 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -61.38 -40.26 93.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.938 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.0 m-90 -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 108.007 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 118.66 60.9 0.28 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.21 151.1 27.77 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.476 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 6.2 p -89.95 -16.77 29.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.518 0.775 . . . . 0.0 109.96 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -98.68 19.52 54.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -103.15 139.62 38.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 0.764 . . . . 0.0 110.006 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.05 -32.41 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.757 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 6.8 t80 -50.26 -35.27 26.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -56.55 -54.13 49.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.68 -23.58 44.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.448 1.093 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.938 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.2 t -80.19 -46.66 21.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 0.774 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.504 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -49.58 -41.24 41.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.306 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.754 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.3 mp0 -70.02 -35.6 74.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.266 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -69.47 -31.64 70.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.656 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 32.1 t-105 -72.81 -54.36 9.05 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.046 ' O ' HG22 ' B' ' 663' ' ' THR . 0.8 OUTLIER -67.97 -27.87 66.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.754 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.94 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.505 HG22 ' HG2' ' A' ' 63' ' ' LYS . 49.4 p -49.45 -31.04 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.656 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.93 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.046 HG22 ' O ' ' B' ' 659' ' ' ASP . 1.4 t -43.54 -33.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.406 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.538 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 9.3 tp10 -57.18 -48.87 77.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 110.302 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.752 HD13 ' HA ' ' A' ' 61' ' ' ALA . 3.9 tp -78.8 -29.61 44.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -62.57 -40.01 95.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.494 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.9 p30 -76.39 -36.22 58.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.571 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -67.48 -44.39 78.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.9 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -62.13 -45.91 91.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -61.14 -53.84 51.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 3.2 t30 -59.98 -29.88 68.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.776 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -73.48 -42.32 62.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.667 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -77.14 -16.91 58.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.6 mtt180 -72.92 -31.12 64.42 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.319 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.773 HG21 ' HB3' ' A' ' 49' ' ' ALA . 99.7 m -105.94 -8.71 17.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.378 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.81 HG21 HG13 ' B' ' 618' ' ' ILE . 17.5 mt -98.52 -54.05 7.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.6 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 45.2 t -44.66 -29.79 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.577 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 15.9 pt-20 -61.29 -26.93 68.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.465 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.13 -28.43 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.414 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.92 -84.3 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.537 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.0 tt0 -120.53 -36.93 3.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.577 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -37.45 -74.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.416 ' O ' ' SD ' ' B' ' 683' ' ' MET . 2.4 tmm? -36.91 -32.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.045 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.537 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -80.42 -49.66 11.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 10.5 m -37.67 -90.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -157.22 127.96 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.429 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -39.94 113.52 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.255 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.55 27.8 12.44 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.976 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 58.1 t30 -54.67 -46.83 74.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 0.762 . . . . 0.0 109.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -96.69 157.55 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 14.8 t -115.49 -14.35 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.394 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -96.79 -47.17 2.33 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 111.001 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 26.7 mtt -73.78 -57.01 4.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 0.756 . . . . 0.0 110.989 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.49 ' CE2' ' HB2' ' A' ' 46' ' ' ALA . 13.9 m-85 -60.62 95.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 111.0 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.324 179.989 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -92.53 -56.74 2.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -125.63 59.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.083 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.477 ' CG ' HG22 ' A' ' 5' ' ' THR . 46.6 pttt -90.4 -43.85 10.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.435 1.084 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.845 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.0 OUTLIER -119.31 -5.74 10.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 110.38 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 5' ' ' THR . 2.2 m-20 -39.46 130.04 1.8 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.341 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.436 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . -46.77 -27.06 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.57 -47.42 69.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.468 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -70.34 -49.42 49.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.395 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.764 HD22 ' HB2' ' B' ' 642' ' ' ALA . 77.5 mt -57.37 -40.61 78.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.436 ' CB ' ' O ' ' A' ' 7' ' ' ALA . . . -68.95 -30.96 69.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 tm0? -74.77 -30.06 61.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.465 ' OE1' ' NZ ' ' B' ' 638' ' ' LYS . 8.7 mm-40 -92.9 -46.8 7.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.294 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.641 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.77 -48.96 69.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.26 -31.99 50.62 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 111.032 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -82.79 -26.94 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.576 ' O ' ' N ' ' A' ' 20' ' ' ILE . 93.1 t80 -72.96 -55.2 6.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -39.0 -35.22 0.19 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.96 -42.1 81.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.27 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.576 ' N ' ' O ' ' A' ' 17' ' ' PHE . 29.3 mt -65.7 -46.29 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 33.3 p -59.73 -50.82 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.033 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.56 -56.95 21.48 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.593 ' O ' ' NE2' ' A' ' 27' ' ' GLN . 8.9 m-20 -52.97 -50.27 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.276 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.883 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.7 tp -52.14 -38.44 57.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.412 ' HA ' ' HZ1' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -73.5 -35.07 65.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.522 ' CG2' HE22 ' A' ' 27' ' ' GLN . 1.3 m -60.45 -44.08 96.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.593 ' NE2' ' O ' ' A' ' 23' ' ' ASP . 0.4 OUTLIER -69.04 -49.59 56.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 36.2 mt -52.44 -49.45 43.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.93 -41.73 92.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.572 1.17 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.4 ' NE2' ' OE1' ' A' ' 27' ' ' GLN . 10.1 mt-30 -56.36 -42.31 77.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.889 HG21 HD21 ' B' ' 669' ' ' LEU . 28.7 t -67.94 -55.35 17.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -46.26 -37.19 6.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 3.6 t -80.82 -54.51 5.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.496 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -53.19 -42.96 66.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 110.406 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.427 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.03 -26.22 10.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -51.97 -53.5 29.96 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.499 1.125 . . . . 0.0 111.009 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.632 ' HA ' ' CH2' ' B' ' 606' ' ' TRP . 16.9 m -60.4 -27.01 67.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 0.0 110.016 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.61 HD13 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -74.37 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.501 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 1.0 OUTLIER -53.67 -17.1 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.84 2.97 87.84 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.507 1.13 . . . . 0.0 111.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.769 ' HB3' HD12 ' B' ' 611' ' ' ILE . 9.7 tt0 -158.74 116.12 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 0.765 . . . . 0.0 110.267 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.594 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 45.8 m95 -164.61 172.07 13.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.151 . . . . 0.0 107.979 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.653 ' O ' ' C ' ' A' ' 44' ' ' GLY . 9.7 mmt85 -138.82 106.73 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.753 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . 4.87 81.24 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.507 1.129 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.753 ' HB2' ' O ' ' A' ' 44' ' ' GLY . . . 157.02 -89.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 0.798 . . . . 0.0 109.34 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -53.16 -25.36 13.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.153 . . . . 0.0 109.34 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -63.09 -68.46 1.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.444 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 67.5 p -52.26 -29.04 21.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.768 . . . . 0.0 110.385 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.788 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -71.01 -49.89 40.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.722 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.57 -59.81 2.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.56 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER -40.77 -37.7 0.8 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.475 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.2 -45.46 33.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.46 -59.52 4.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.722 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -57.03 -39.62 67.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.6 t -56.85 -52.28 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -50.68 65.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.705 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.26 -36.11 65.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.476 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.4 mm-40 -60.53 -57.55 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.509 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 5.0 mm-40 -55.75 -26.63 46.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.463 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.98 -28.28 29.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.351 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.44 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.07 -59.92 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.249 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.704 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.17 -45.52 61.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 5.2 mmmt -51.57 -39.27 57.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 109.335 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.434 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.3 mt-30 -74.09 -40.51 62.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.427 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -56.68 -43.09 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -66.28 -54.72 21.53 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.277 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.598 ' OE2' HD11 ' A' ' 71' ' ' ILE . 2.5 mm-40 -56.8 -29.08 62.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.66 HD21 HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -70.99 -56.63 5.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' THR . 2.6 t0 -63.51 -52.78 59.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.086 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -47.76 -47.86 30.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.598 HD11 ' OE2' ' A' ' 67' ' ' GLU . 77.7 mt -70.22 -43.85 78.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.81 -27.03 67.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.958 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.91 -31.33 15.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -51.26 -34.29 32.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.799 HG22 ' CG1' ' A' ' 80' ' ' VAL . 13.0 mm -63.39 -51.95 64.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.427 ' HB3' ' CG ' ' A' ' 81' ' ' GLN . 4.0 mtm180 -52.87 -26.15 13.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -81.96 -23.84 35.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.274 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.663 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -66.52 -20.32 66.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.3 12.49 10.78 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.799 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -107.11 94.63 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.427 ' CG ' ' HB3' ' A' ' 76' ' ' ARG . 1.4 mt-30 -142.5 9.71 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.233 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 16.7 p90 -140.29 100.74 3.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 43.1 p -133.31 -50.95 0.87 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.011 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 87' ' ' GLU . 47.0 mtt180 -87.7 15.07 7.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -46.48 -32.78 3.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -97.4 40.63 1.15 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.238 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 84' ' ' ARG . 2.2 tt0 -47.54 -24.06 0.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -51.54 -25.44 6.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.44 -25.91 33.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.566 ' O ' HD23 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -80.62 -43.78 19.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 3.8 tm0? -70.44 -8.78 53.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -96.1 32.64 1.88 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.566 HD23 ' O ' ' A' ' 90' ' ' GLN . 0.7 OUTLIER -76.07 63.87 1.86 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.318 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.33 1.87 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.034 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 2.5 t -94.33 -55.24 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 5.8 tm0? -68.06 -56.07 10.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -45.44 126.37 6.5 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 169.39 -131.12 2.2 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.523 0.202 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 3.2 t -53.47 -40.3 65.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.375 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -150.37 112.28 4.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.318 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 604' ' ' GLN . . . . . 0.463 ' O ' ' N ' ' B' ' 606' ' ' TRP . 5.7 pt20 -84.17 5.68 25.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.281 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 605' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' B' ' 604' ' ' GLN . 22.7 pt20 -38.04 -30.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.632 ' CH2' ' HA ' ' A' ' 37' ' ' SER . 0.0 OUTLIER -165.89 85.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 107.992 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -43.27 97.7 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.514 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 14.5 p90 -54.11 -20.61 6.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 110.983 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -64.87 -11.54 38.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -100.21 -64.74 0.81 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.985 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.769 HD12 ' HB3' ' A' ' 41' ' ' GLN . 1.0 OUTLIER -55.72 -26.59 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.7 tt0 -57.83 -33.39 68.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.232 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.06 -24.33 30.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.352 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -54.07 -51.13 65.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.343 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.588 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.83 -49.74 75.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.48 -30.08 39.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 110.005 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.496 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.21 -40.05 62.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.868 ' O ' HG23 ' B' ' 622' ' ' VAL . 17.9 mm -60.05 -43.95 93.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -54.92 -58.36 7.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.42 -40.69 94.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.475 1.109 . . . . 0.0 110.952 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.623 ' HB3' HG23 ' A' ' 31' ' ' VAL . 51.2 m-80 -67.87 -35.98 79.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 0.782 . . . . 0.0 109.273 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.868 HG23 ' O ' ' B' ' 618' ' ' ILE . 27.8 t -60.72 -53.88 42.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.338 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 66.9 p -61.47 -37.73 84.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.418 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.486 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -51.83 -48.35 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.994 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.697 HD13 HD11 ' B' ' 669' ' ' LEU . 1.1 mp -71.28 -29.98 38.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.2 t-160 -60.75 -47.06 87.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 4.0 m -80.8 -48.17 12.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.3 mt -42.7 -55.12 3.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.555 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -52.38 -45.98 66.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.282 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.62 -26.47 67.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -74.99 -46.58 34.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.482 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.47 -36.41 59.1 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.512 1.132 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.664 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 4.0 tptt -56.97 -32.63 66.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.456 ' O ' ' HD3' ' B' ' 638' ' ' LYS . 2.9 mm100 -71.75 -19.53 62.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.705 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -94.09 -26.6 16.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.988 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.2 mm? -53.46 -36.53 61.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.413 HG23 ' O ' ' B' ' 634' ' ' GLN . 0.4 OUTLIER -73.88 -64.87 0.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.406 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.584 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 4.6 pttt -55.35 -18.31 6.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.705 HD12 ' HB3' ' B' ' 635' ' ' SER . 78.8 mt -99.92 -20.66 16.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.585 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.05 -40.93 15.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.845 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -54.06 -30.93 50.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.764 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -62.39 -19.87 63.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.934 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.8 m-90 -93.89 8.3 41.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 108.011 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 87.13 53.97 2.7 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.477 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 103.6 163.49 25.23 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.5 p -103.12 -8.57 20.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.951 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -106.88 13.14 41.66 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -95.9 143.99 26.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.747 . . . . 0.0 110.009 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -56.04 -31.71 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.01 -70.24 0.09 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.1 t80 -51.46 -37.41 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.989 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -56.99 -53.44 57.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.42 -25.27 40.9 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.12 . . . . 0.0 111.019 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.934 HG21 ' NE1' ' B' ' 643' ' ' TRP . 38.7 t -79.83 -46.38 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.545 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.82 -45.59 50.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.679 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.87 -39.27 93.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.406 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 56.4 mtmt -67.32 -31.53 71.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.777 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 22.2 t-105 -74.43 -54.86 6.74 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.016 ' O ' HG22 ' B' ' 663' ' ' THR . 25.5 t0 -65.45 -28.76 69.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.679 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -55.97 -87.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.437 ' H ' HG23 ' B' ' 661' ' ' THR . 55.1 p -49.94 -26.57 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.428 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.777 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.96 -85.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.016 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.97 -26.97 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.426 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.496 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 8.9 tp10 -65.02 -48.79 72.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.919 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -79.28 -26.53 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -69.65 -49.59 52.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.8 p30 -66.03 -40.59 91.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.705 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -62.14 -35.5 78.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.889 HD21 HG21 ' A' ' 31' ' ' VAL . 1.8 mt -69.85 -39.8 76.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -67.08 -52.06 46.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.7 t30 -61.89 -27.49 68.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.694 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -75.78 -50.75 14.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.638 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -69.94 -18.13 63.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -70.77 -32.22 69.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.788 HG21 ' HB3' ' A' ' 49' ' ' ALA . 30.5 m -107.18 -9.14 16.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.375 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.856 HG21 HG13 ' B' ' 618' ' ' ILE . 8.0 mt -97.92 -55.58 5.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.588 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 25.3 t -42.47 -30.56 0.35 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.601 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 18.8 pt-20 -64.54 -34.21 77.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.336 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.578 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.65 -28.15 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.454 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -37.91 -84.08 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' B' ' 685' ' ' SER . 3.4 mt-30 -120.55 -10.82 9.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 0.753 . . . . 0.0 110.234 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.601 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -63.66 -72.15 0.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 10.6 tpt -40.29 -26.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -88.51 -41.53 12.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.52 ' N ' ' O ' ' B' ' 682' ' ' ALA . 37.3 m -76.59 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 13.7 t -146.48 -167.71 2.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 110.386 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 687' ' ' GLU . . . . . 0.432 ' N ' ' CD ' ' B' ' 687' ' ' GLU . 1.2 pm0 -164.62 158.5 18.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 84.53 -10.84 60.63 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -103.1 -42.95 5.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 0.769 . . . . 0.0 109.304 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.507 HG23 ' O ' ' B' ' 690' ' ' VAL . 34.3 m -81.12 108.34 14.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 92.7 m -135.12 -53.1 0.79 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.107 . . . . 0.0 110.445 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -80.27 -43.87 9.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 4.4 ttp -60.22 -58.41 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 111.053 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.67 75.88 2.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 0.0 111.049 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.93 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.43 -75.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.47 ' O ' HG21 ' A' ' 9' ' ' THR . 0.0 OUTLIER -114.97 176.39 5.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.999 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.446 ' HG2' HG23 ' A' ' 5' ' ' THR . 3.6 pttt -101.22 -23.44 14.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.813 HG22 ' HB1' ' B' ' 641' ' ' ALA . 29.9 p -104.43 -15.43 15.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 110.434 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.683 ' O ' HG22 ' A' ' 9' ' ' THR . 0.3 OUTLIER -40.47 146.32 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.98 -37.85 82.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.57 76.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.35 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.683 HG22 ' O ' ' A' ' 6' ' ' ASP . 6.7 t -65.73 -35.92 82.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.423 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.486 HD22 ' HB2' ' B' ' 642' ' ' ALA . 23.7 mt -65.73 -55.49 17.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.48 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.84 -35.73 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.97 -39.51 94.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 24.5 mm-40 -87.36 -33.11 19.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 110.253 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.471 ' CA ' HD11 ' B' ' 639' ' ' LEU . . . -68.19 -50.29 55.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.49 -30.07 12.24 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.572 1.17 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -79.21 -30.54 43.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 0.72 . . . . 0.0 109.354 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.663 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.7 t80 -75.71 -54.74 6.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -38.47 -39.96 0.51 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.519 1.137 . . . . 0.0 110.337 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.25 -42.19 96.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.663 HD12 ' HA ' ' A' ' 17' ' ' PHE . 27.3 mt -64.03 -48.4 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.9 p -53.07 -44.38 67.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.12 -55.99 20.78 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.507 ' HB3' HD21 ' B' ' 628' ' ' LEU . 5.2 t0 -54.33 -40.05 67.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.806 HD23 HG13 ' B' ' 625' ' ' ILE . 5.3 mt -59.08 -41.93 89.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.329 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.55 ' HA ' ' NZ ' ' A' ' 65' ' ' LYS . 5.7 ttpp -73.38 -38.25 65.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.2 m -58.59 -44.82 89.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.389 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.517 ' HB2' HD11 ' B' ' 625' ' ' ILE . 64.0 mm-40 -68.76 -50.3 51.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.605 HD13 ' HZ2' ' A' ' 65' ' ' LYS . 1.9 mt -53.06 -46.44 54.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -61.29 -41.25 96.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.42 ' O ' ' HB ' ' A' ' 34' ' ' THR . 42.6 mt-30 -57.84 -44.42 86.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.942 HG21 HD21 ' B' ' 669' ' ' LEU . 22.7 t -67.51 -55.03 18.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.346 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.68 -43.48 17.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.266 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.8 -53.87 9.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.054 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.686 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.3 -47.41 69.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.44 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.54 -31.58 36.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.507 ' HA2' ' NE2' ' A' ' 39' ' ' GLN . . . -47.33 -43.31 19.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.424 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.4 m -71.83 -31.13 66.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.75 . . . . 0.0 109.969 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.597 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.1 mm? -69.02 -62.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.507 ' NE2' ' HA2' ' A' ' 36' ' ' GLY . 1.0 OUTLIER -50.47 -32.01 16.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.6 2.01 88.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 110.953 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.67 ' NE2' ' CZ3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -141.48 100.38 3.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.581 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.6 m95 -163.08 155.17 18.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 107.979 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 10.2 mmt180 -129.21 56.5 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.428 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . 75.6 153.01 3.93 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 67.52 -78.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 0.762 . . . . 0.0 109.332 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -55.84 -29.78 60.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.575 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -64.12 -67.92 1.86 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.548 1.155 . . . . 0.0 111.002 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 p -58.27 -30.22 66.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 0.783 . . . . 0.0 110.422 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.774 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -66.99 -50.23 62.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.057 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.42 -53.05 15.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -43.92 -55.64 4.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.521 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -57.86 -47.12 83.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.533 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.41 -33.11 70.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 1.057 HG23 ' O ' ' A' ' 50' ' ' ALA . 8.3 t -78.79 -42.85 25.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.521 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.81 -47.22 93.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.45 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 6.2 mtm-85 -63.97 -44.58 92.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 0.0 110.275 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.654 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.7 OUTLIER -66.49 -40.93 89.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.568 1.168 . . . . 0.0 110.967 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.485 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -59.46 -56.87 16.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.0 mm-40 -57.21 -28.77 63.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.485 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.51 -29.99 46.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.464 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -57.26 -56.57 20.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 109.249 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.765 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -48.9 -49.75 38.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.947 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.5 mmmt -52.26 -36.64 53.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.469 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 2.8 mm-40 -73.65 -44.63 56.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.605 ' HZ2' HD13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.84 -40.41 69.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -66.42 -54.25 26.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.288 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.411 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 31.8 mm-40 -60.61 -25.47 66.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.33 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.469 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.39 -60.2 2.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -62.11 -53.82 50.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.53 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -44.59 -47.67 10.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.306 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.53 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 87.1 mt -70.8 -48.03 59.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.424 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.49 -26.32 63.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.01 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.48 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.63 -28.85 17.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -56.71 -22.71 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.545 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 8.7 mm -73.99 -55.26 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtm180 -50.83 -25.35 4.37 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -77.13 -28.52 54.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 110.302 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.469 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.58 -23.11 67.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.01 18.39 6.38 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.509 HG21 HG22 ' A' ' 75' ' ' ILE . 2.1 t -85.45 90.74 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.76 . . . . 0.0 109.338 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -141.91 10.06 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.58 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.4 p90 -158.4 85.64 0.86 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.993 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.401 ' OG ' ' HB3' ' A' ' 11' ' ' ALA . 3.4 t -141.2 -59.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.978 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 17.98 4.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.434 1.083 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.98 57.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -137.49 -46.75 0.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -92.59 6.56 46.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.12 -50.54 3.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.273 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.02 -64.53 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -47.18 -52.61 15.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 110.322 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 10.6 tm0? -55.21 -30.01 59.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -104.19 33.77 3.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.409 HD22 ' HA ' ' A' ' 93' ' ' LEU . 0.3 OUTLIER -104.19 62.46 0.74 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -101.46 13.97 33.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.945 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.75 -62.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.987 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -89.81 -52.84 4.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.17 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -51.45 120.14 4.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 111.008 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 178.06 130.61 1.43 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.476 1.11 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 58.8 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 0.0 111.02 179.986 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.511 0.196 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -54.33 -37.38 64.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.421 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -138.24 111.52 7.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -50.9 -35.71 34.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 13.6 mt-30 -53.27 -37.04 61.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.732 ' CE3' HG21 ' B' ' 611' ' ' ILE . 36.0 p-90 -146.76 93.42 2.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -61.48 125.89 25.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.461 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 20.5 t80 -64.27 -52.36 59.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 111.04 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -61.31 -13.71 21.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.601 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -91.17 -63.44 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.732 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -60.75 -28.84 43.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 0.765 . . . . 0.0 109.288 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.461 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 38.1 tt0 -69.0 -56.86 6.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.49 -15.63 59.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.686 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -53.21 -51.34 62.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.596 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.77 -51.21 66.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.285 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.5 -33.82 55.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -69.89 -36.94 75.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.922 ' O ' HG23 ' B' ' 622' ' ' VAL . 45.9 mm -62.16 -44.71 99.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.19 -63.23 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.25 -32.83 51.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.505 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.5 m120 -76.79 -33.7 58.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.922 HG23 ' O ' ' B' ' 618' ' ' ILE . 26.4 t -64.32 -55.83 19.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 71.7 p -58.46 -36.71 74.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.392 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.6 m -53.6 -50.77 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.99 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.806 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -68.63 -30.98 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.3 t-160 -57.78 -51.77 68.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.571 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -78.84 -45.64 20.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.984 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.507 HD21 ' HB3' ' A' ' 23' ' ' ASP . 4.7 mt -43.44 -55.51 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.691 HD22 HD11 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -51.01 -44.19 60.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -66.75 -28.75 68.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -74.53 -43.56 55.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.309 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.593 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -72.19 -36.71 59.99 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.644 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -55.56 -34.09 64.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.487 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 53.4 mt-30 -66.51 -25.4 66.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.329 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.562 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -85.2 -37.15 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.982 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.0 OUTLIER -43.65 -50.82 7.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.445 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -64.91 -29.01 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 110.393 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.487 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.3 mttp -76.86 -37.11 56.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.595 ' O ' ' HB3' ' B' ' 642' ' ' ALA . 1.5 mm? -86.72 -12.91 46.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.679 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.48 -41.74 6.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.813 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -62.3 -31.31 71.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.595 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -52.97 -39.13 62.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 1.013 ' NE1' HG21 ' B' ' 654' ' ' VAL . 22.0 m-90 -77.01 -24.0 52.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 107.989 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 154.95 -50.1 0.48 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . -171.68 167.59 40.65 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.414 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 6.8 p -88.62 77.61 7.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.044 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 160.41 -25.74 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 111.014 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.38 142.52 56.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.7 -33.38 15.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.49 -75.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.679 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.4 t80 -50.2 -33.01 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -58.0 -54.34 47.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.351 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.6 -23.82 37.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.147 . . . . 0.0 111.014 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 1.013 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.1 t -80.45 -40.56 19.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.441 0.73 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.511 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -56.56 -49.92 73.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' B' ' 660' ' ' ALA . 15.3 pt20 -65.52 -42.73 91.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 24.2 mtmt -62.54 -28.3 69.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.725 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 25.4 t-105 -73.86 -55.23 6.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 108.029 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.048 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.43 -26.88 68.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -54.06 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.422 ' H ' HG23 ' B' ' 661' ' ' THR . 55.0 p -50.76 -24.69 3.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.417 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.725 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.71 -82.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.048 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.98 -26.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 110.371 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.526 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 43.5 tp10 -65.15 -49.4 70.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.933 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.66 -22.79 46.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -73.42 -50.63 20.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.526 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.6 p30 -64.86 -38.78 92.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.654 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -63.04 -38.62 91.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.942 HD21 HG21 ' A' ' 31' ' ' VAL . 1.5 mt -66.61 -44.79 81.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -62.13 -53.42 55.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -60.78 -31.32 70.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.866 HD12 HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.05 -46.42 51.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.724 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -72.36 -18.41 61.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -72.85 -30.94 64.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.774 HG21 ' CB ' ' A' ' 49' ' ' ALA . 65.7 m -106.29 -10.16 16.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 0.0 110.416 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.919 HG21 HG13 ' B' ' 618' ' ' ILE . 7.1 mt -95.59 -53.44 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.596 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 91.7 p -44.61 -29.55 0.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.005 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.602 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -66.16 -28.59 68.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.528 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -49.02 -23.53 1.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -55.18 -81.7 0.06 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.53 1.143 . . . . 0.0 110.982 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.442 ' O ' ' N ' ' B' ' 684' ' ' ALA . 0.2 OUTLIER -115.25 -39.67 3.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 0.788 . . . . 0.0 110.329 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.602 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.57 -67.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.421 ' C ' ' O ' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -35.91 -32.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.463 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.21 41.72 0.95 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.34 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.469 ' N ' ' O ' ' B' ' 682' ' ' ALA . 3.2 m -119.62 -85.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.448 HG22 ' HB2' ' B' ' 689' ' ' ASN . 0.9 OUTLIER 178.06 152.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.441 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.7 pp20? -59.22 117.81 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 85.51 -36.3 3.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.489 1.118 . . . . 0.0 110.973 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.448 ' HB2' HG22 ' B' ' 686' ' ' THR . 1.0 OUTLIER -91.0 9.81 29.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.535 ' O ' HG13 ' B' ' 690' ' ' VAL . 13.7 p -73.82 106.17 3.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.69 ' O ' ' CD1' ' B' ' 694' ' ' PHE . 5.5 t -44.41 -32.72 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.362 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 692' ' ' GLY . . . . . 0.423 ' H ' ' HB1' ' B' ' 682' ' ' ALA . . . -38.4 -33.44 0.19 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.446 ' O ' ' C ' ' B' ' 694' ' ' PHE . 0.9 OUTLIER -80.86 33.2 0.32 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 0.728 . . . . 0.0 110.992 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.69 ' CD1' ' O ' ' B' ' 691' ' ' THR . 10.8 m-85 -34.0 104.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 111.016 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.953 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 81.8 mt-10 -112.39 -53.76 2.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 110.254 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.18 92.37 4.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.432 ' HG3' HG22 ' A' ' 5' ' ' THR . 0.0 OUTLIER -83.62 -49.92 8.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.72 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.5 OUTLIER -120.62 -3.6 9.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.414 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -44.28 134.73 4.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -46.89 -31.63 3.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.88 -43.07 76.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -77.49 -50.73 12.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.639 HD13 HG23 ' A' ' 75' ' ' ILE . 17.4 mt -53.58 -48.88 68.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.241 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.546 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -68.03 -27.7 66.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -72.17 -37.04 69.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 9' ' ' THR . 51.1 mm-40 -93.9 -47.0 6.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.575 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.84 -48.88 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.15 -31.46 8.52 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.517 1.136 . . . . 0.0 111.03 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -85.17 -30.16 24.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.614 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.3 t80 -73.6 -54.81 7.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -39.34 -36.01 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 110.355 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.63 -43.64 68.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.614 HD12 ' HA ' ' A' ' 17' ' ' PHE . 58.9 mt -56.84 -55.95 17.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.703 ' OG ' HD22 ' A' ' 68' ' ' LEU . 2.4 t -55.89 -44.84 78.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.02 -50.74 61.92 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.496 ' CB ' HD21 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -66.9 -33.63 76.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.885 HD23 HD11 ' A' ' 68' ' ' LEU . 18.0 tp -62.16 -40.03 94.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 21' ' ' SER . 2.0 mtmm -71.04 -42.37 69.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -55.71 -47.64 76.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.458 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 70.9 mm-40 -66.45 -45.01 81.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.522 HG21 ' HE2' ' A' ' 65' ' ' LYS . 51.7 mt -56.24 -56.41 13.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -54.93 -39.59 69.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.522 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.1 -46.91 72.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 1.037 HG21 HD21 ' B' ' 669' ' ' LEU . 13.4 t -64.81 -46.86 90.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -53.2 -40.26 64.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -53.84 6.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.018 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.587 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -55.03 -48.17 73.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 110.365 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.656 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -59.13 -15.91 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.4 ' C ' ' OE1' ' A' ' 39' ' ' GLN . . . -66.25 -14.61 62.03 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.525 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.45 ' O ' HD12 ' B' ' 611' ' ' ILE . 0.4 OUTLIER -102.67 -11.3 18.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 0.763 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.776 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -83.15 -75.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.324 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.524 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -48.06 -15.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.635 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -86.19 2.78 87.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.461 1.101 . . . . 0.0 111.057 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.706 ' HB3' HD12 ' B' ' 611' ' ' ILE . 9.8 tt0 -158.77 114.91 2.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 0.784 . . . . 0.0 110.33 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.622 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 85.3 m95 -164.11 168.99 18.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 107.988 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.453 ' HG3' ' CE ' ' B' ' 683' ' ' MET . 5.3 mmt180 -133.9 53.24 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 110.305 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.54 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . 73.62 147.65 1.08 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.545 1.153 . . . . 0.0 110.991 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 73.44 -76.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 0.771 . . . . 0.0 109.256 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -59.83 -23.72 63.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.33 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.622 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -73.02 -69.25 1.42 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.972 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.537 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -54.68 -28.95 51.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 0.771 . . . . 0.0 110.43 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 1.057 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -70.34 -46.46 64.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.05 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.43 -56.92 4.13 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.494 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -46.93 -40.11 13.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -74.79 -35.76 62.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.478 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -69.66 -32.12 70.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 1.05 HG23 ' O ' ' A' ' 50' ' ' ALA . 3.6 t -71.65 -39.42 69.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.438 HG21 HE22 ' A' ' 51' ' ' GLN . 28.3 t -65.65 -55.69 18.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -54.38 -50.2 68.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.562 ' CE2' HG12 ' A' ' 31' ' ' VAL . 3.0 t80 -59.89 -50.89 71.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 6.6 mm-40 -50.95 -57.68 7.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -53.22 -34.43 57.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.47 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -74.52 -32.44 62.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.629 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.76 -46.83 83.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -61.46 -53.63 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.4 mmmt -50.86 -42.29 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.401 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.0 OUTLIER -71.08 -34.58 71.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.526 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -64.08 -31.79 73.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 11.6 tp60 -74.83 -53.54 8.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.27 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.595 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -63.92 -27.78 69.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.275 -179.953 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.885 HD11 HD23 ' A' ' 24' ' ' LEU . 10.9 mt -66.28 -44.07 84.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.2 t0 -79.78 -45.52 18.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.537 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 4.7 pt-20 -46.73 -40.02 12.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.63 ' O ' HD12 ' A' ' 75' ' ' ILE . 3.9 mt -80.85 -53.26 12.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.265 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.9 p -54.37 -23.03 13.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.9 m -92.8 -30.89 15.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.387 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -50.13 -56.03 12.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.712 HG22 ' CG1' ' A' ' 80' ' ' VAL . 2.2 mp -58.85 -47.44 89.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.97 -41.96 59.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -79.95 -17.78 52.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.21 -22.96 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 116.28 18.9 5.67 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.712 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER -118.47 90.97 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.4 ' O ' ' OE1' ' A' ' 81' ' ' GLN . 0.7 OUTLIER -134.72 8.28 3.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.558 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 5.0 p90 -145.2 116.2 7.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 110.973 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.49 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 12.6 t -140.17 -49.56 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.975 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 87' ' ' GLU . 22.0 ptt-85 -88.32 15.32 7.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -44.11 -27.34 0.38 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.424 ' N ' ' C ' ' A' ' 84' ' ' ARG . 1.1 m-20 -91.28 40.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 84' ' ' ARG . 0.0 OUTLIER -83.87 -8.86 59.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 110.299 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -78.57 -9.07 59.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -96.06 22.69 7.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 3.9 pt20 -70.89 -5.43 30.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.133 . . . . 0.0 110.245 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -62.57 -12.73 24.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -89.99 14.25 12.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.6 ' O ' HD23 ' A' ' 93' ' ' LEU . 0.4 OUTLIER -77.98 58.83 2.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 9.1 t -94.59 -26.31 16.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 110.028 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 1.6 p -49.02 -66.7 0.36 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' GLN . . . . . 0.411 ' O ' ' N ' ' A' ' 98' ' ' GLY . 0.8 OUTLIER -59.92 -41.76 92.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -44.87 95.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.979 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 98' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 96' ' ' GLN . . . -78.22 -170.34 36.3 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.123 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 39.7 t80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 111.02 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.498 0.189 . . . . 0.0 110.973 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 7.9 t -59.68 -23.98 63.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.409 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -152.76 115.01 4.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.444 1.09 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -64.1 -49.16 73.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 605' ' ' GLN . . . . . 0.416 ' O ' ' CD1' ' B' ' 606' ' ' TRP . 15.8 pt20 -38.32 -39.47 0.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 110.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.635 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 3.9 m95 -169.74 91.33 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -44.99 94.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.534 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 2.5 t80 -56.45 -44.0 80.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -59.53 -15.92 21.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.158 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -83.98 -63.79 1.65 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.706 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.9 OUTLIER -67.23 -29.2 45.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 0.78 . . . . 0.0 109.318 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.534 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 2.0 tp10 -57.96 -39.09 77.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.62 -16.86 35.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.487 ' O ' HG21 ' A' ' 34' ' ' THR . . . -58.05 -51.74 68.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.435 1.084 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.733 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.74 -50.83 67.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -32.06 43.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.587 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -72.2 -41.61 66.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.891 ' O ' HG23 ' B' ' 622' ' ' VAL . 49.6 mm -58.54 -42.97 86.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -58.23 -56.35 23.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.32 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -60.27 -37.18 92.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.444 1.09 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.672 ' HB3' HG23 ' A' ' 31' ' ' VAL . 61.2 m-80 -72.57 -33.59 66.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.891 HG23 ' O ' ' B' ' 618' ' ' ILE . 17.4 t -61.06 -54.88 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.5 p -61.12 -38.18 85.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.719 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.1 OUTLIER -51.41 -47.05 63.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.024 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.849 HD13 HD11 ' B' ' 669' ' ' LEU . 1.0 OUTLIER -73.6 -33.28 38.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 9.6 t-160 -58.79 -46.03 88.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 t -80.93 -48.73 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.837 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.2 mt -42.89 -54.59 4.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.5 HD23 HD11 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -52.6 -43.49 65.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -68.2 -28.52 67.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 631' ' ' GLU . . . . . 0.495 ' C ' HD13 ' A' ' 20' ' ' ILE . 11.9 mm-40 -73.89 -44.16 56.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.486 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -73.55 -36.18 54.59 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.631 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -57.05 -32.32 66.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 0.736 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.0 mm-40 -70.99 -22.59 62.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.728 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -92.98 -31.05 15.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 110.036 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -45.6 -51.92 11.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.438 1.086 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.432 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -67.85 -22.99 65.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.439 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' B' ' 635' ' ' SER . 22.5 mtmt -82.96 -28.94 29.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.728 HD22 ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.52 -12.04 28.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.687 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.32 -46.14 12.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.72 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -52.79 -31.05 36.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.601 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.34 -21.57 60.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.964 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.3 m-90 -93.23 -2.88 54.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 107.966 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 112.24 6.54 23.89 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.446 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.24 179.32 18.37 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.519 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 21.8 p -107.39 -12.24 15.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.93 25.16 26.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -111.75 137.89 49.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 0.794 . . . . 0.0 110.032 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -52.2 -29.14 21.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.15 -69.7 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.687 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 7.0 t80 -52.08 -33.83 41.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -57.02 -53.62 55.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 110.348 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.408 ' O ' ' CD ' ' B' ' 657' ' ' LYS . . . -56.74 -23.7 45.49 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.964 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.7 t -80.95 -42.64 20.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.54 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.34 -52.12 60.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.473 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 13.9 pt20 -62.28 -39.4 92.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.408 ' CD ' ' O ' ' B' ' 653' ' ' GLY . 49.0 mttt -64.53 -28.04 69.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.812 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 41.1 t-105 -76.04 -54.53 6.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 108.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.032 ' O ' HG22 ' B' ' 663' ' ' THR . 9.7 t70 -65.13 -28.37 69.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.473 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.55 -90.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.436 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 77.0 p -49.89 -25.52 3.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.359 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.812 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.71 -83.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.032 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.01 -27.61 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.368 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.492 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 39.6 tp10 -64.03 -49.36 72.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 110.245 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.932 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.65 -25.97 45.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -70.6 -53.02 17.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.508 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -62.6 -41.64 99.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.277 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.522 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -60.25 -38.87 84.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 1.037 HD21 HG21 ' A' ' 31' ' ' VAL . 1.7 mt -65.46 -46.02 81.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.286 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' B' ' 674' ' ' ARG . 38.5 mt-30 -63.32 -51.92 64.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 110.3 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.6 t30 -60.96 -31.46 71.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.644 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.4 OUTLIER -74.25 -49.3 23.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.739 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -69.76 -19.11 63.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.364 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.42 ' N ' ' O ' ' B' ' 670' ' ' GLN . 0.2 OUTLIER -70.61 -32.98 70.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 675' ' ' THR . . . . . 1.057 HG21 ' HB3' ' A' ' 49' ' ' ALA . 58.4 m -106.27 -9.05 17.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.4 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.851 HG21 HG13 ' B' ' 618' ' ' ILE . 4.0 mt -96.41 -54.8 6.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.733 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 35.6 t -45.22 -30.88 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.127 . . . . 0.0 109.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.714 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -66.99 -25.14 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.79 -34.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -38.54 -82.89 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.89 -38.54 2.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 0.752 . . . . 0.0 110.346 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.714 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.59 -44.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.453 ' CE ' ' HG3' ' A' ' 43' ' ' ARG . 0.2 OUTLIER -39.99 -27.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -101.8 -35.79 8.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.453 ' N ' ' O ' ' B' ' 682' ' ' ALA . 28.8 m -139.97 -100.89 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.962 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.433 ' O ' ' CB ' ' B' ' 687' ' ' GLU . 0.9 OUTLIER 178.27 104.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 687' ' ' GLU . . . . . 0.433 ' CB ' ' O ' ' B' ' 686' ' ' THR . 3.7 mt-10 165.1 161.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 88.27 -22.88 17.28 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.41 ' ND2' ' HB3' ' B' ' 678' ' ' GLU . 1.4 p-10 -106.1 -57.3 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.487 HG13 ' CD1' ' B' ' 694' ' ' PHE . 2.4 p -172.73 120.66 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 88.1 m -111.38 -26.79 8.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.374 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -65.28 -49.95 58.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.451 ' HB2' ' CG2' ' B' ' 690' ' ' VAL . 0.1 OUTLIER -74.84 -47.16 31.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 0.756 . . . . 0.0 111.018 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.487 ' CD1' HG13 ' B' ' 690' ' ' VAL . 0.8 OUTLIER -47.68 162.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.275 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -116.81 -61.42 1.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 11.7 mmt -102.03 117.44 34.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.876 ' HG3' HG22 ' A' ' 5' ' ' THR . 0.0 OUTLIER -43.69 -61.99 1.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.262 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.904 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.1 OUTLIER -119.18 -87.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.374 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.62 ' H ' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER 169.71 127.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.273 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.584 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -60.91 -38.18 84.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 109.262 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.417 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -53.46 -46.58 69.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.576 ' CG2' ' OD2' ' A' ' 6' ' ' ASP . 0.5 OUTLIER -75.04 -46.85 32.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 110.431 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.818 HD13 HG23 ' A' ' 75' ' ' ILE . 13.5 mt -55.49 -56.57 18.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.592 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -57.1 -27.99 62.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.0 OUTLIER -62.3 -42.72 99.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.442 ' HG3' ' HB3' ' B' ' 638' ' ' LYS . 15.9 mm-40 -98.54 -31.97 11.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 110.334 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.74 -51.64 67.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.35 -26.36 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -85.55 -27.19 25.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 0.735 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.629 ' HA ' HD12 ' A' ' 20' ' ' ILE . 75.8 t80 -74.73 -55.2 6.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -35.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.353 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -44.36 79.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.629 HD12 ' HA ' ' A' ' 17' ' ' PHE . 23.9 mt -61.96 -47.16 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 11.6 p -56.11 -53.19 59.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.62 -57.65 18.67 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 33.8 t0 -52.49 -38.96 60.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.773 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.863 HD23 HG13 ' B' ' 625' ' ' ILE . 4.4 mt -56.88 -45.3 82.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.434 ' HG3' ' HD2' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -67.56 -43.1 81.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -51.45 -49.1 62.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 55.1 mm-40 -65.73 -39.0 90.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.658 HG21 ' NZ ' ' A' ' 65' ' ' LYS . 12.7 mt -58.87 -57.74 9.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -54.35 -41.08 68.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.35 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.498 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.88 -44.12 73.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.97 HG21 HD21 ' B' ' 669' ' ' LEU . 27.2 t -70.56 -53.67 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -46.47 -42.61 15.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.287 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.19 -55.22 6.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.474 HG23 ' HB1' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.2 -47.76 68.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.432 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.04 -32.16 33.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.09 -48.12 14.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -65.55 -31.77 73.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 0.736 . . . . 0.0 109.994 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.747 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -68.86 -66.55 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.926 ' CD ' HG21 ' A' ' 54' ' ' VAL . 7.4 mm-40 -56.07 -28.66 58.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -79.84 3.08 71.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.533 1.146 . . . . 0.0 110.95 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.714 ' CD ' HD11 ' B' ' 611' ' ' ILE . 0.0 OUTLIER -155.76 117.44 4.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 0.0 110.344 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.612 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 72.6 m95 -165.5 167.65 17.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 107.972 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -97.07 -44.94 6.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -175.41 -96.2 0.1 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -49.75 -54.24 20.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.513 ' HB2' ' CZ ' ' B' ' 694' ' ' PHE . . . -50.96 -26.25 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.612 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.08 1.67 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.567 1.167 . . . . 0.0 111.033 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 20.6 p -54.81 -29.14 53.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 110.387 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.703 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.5 -52.71 23.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.065 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.61 -56.92 4.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.3 OUTLIER -45.54 -43.58 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -67.2 -51.83 48.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -53.09 -28.13 23.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 1.065 HG23 ' O ' ' A' ' 50' ' ' ALA . 9.4 t -75.79 -55.82 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.7 t -47.63 -51.6 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.29 -51.08 71.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.52 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -58.81 -43.11 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.449 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 8.5 mt-30 -57.25 -57.07 14.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.474 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 25.1 mm-40 -58.52 -26.96 64.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.335 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.652 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.74 -28.94 44.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.305 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.716 ' HB1' ' HE2' ' A' ' 65' ' ' LYS . . . -58.19 -54.81 42.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.8 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.77 -46.31 64.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.9 mtpp -56.75 -38.15 72.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.426 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -73.87 -34.14 64.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.716 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.1 OUTLIER -69.07 -40.33 78.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.401 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 9.0 tp60 -66.19 -52.19 50.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.624 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -65.4 -26.07 67.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.677 HD23 ' HZ3' ' B' ' 658' ' ' TRP . 15.3 mt -72.9 -45.69 56.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.535 ' O ' ' N ' ' A' ' 73' ' ' THR . 3.2 t0 -72.97 -47.97 40.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.473 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 6.0 pt-20 -48.79 -43.45 38.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.625 ' O ' HD12 ' A' ' 75' ' ' ILE . 15.8 mt -75.47 -52.31 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 p -59.17 -18.96 40.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 69' ' ' ASP . 15.5 m -92.3 -32.3 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -49.57 -55.05 14.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.818 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -57.78 -45.56 87.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.07 -42.5 60.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.13 -17.71 56.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.88 -21.85 66.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.79 17.83 6.74 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.584 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.4 t -94.76 90.04 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.483 0.755 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -139.87 9.88 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.577 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 17.7 p90 -150.14 84.09 1.38 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 111.052 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.592 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 2.1 t -142.81 -57.97 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 6.2 ttt180 -88.54 17.72 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.309 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -75.64 57.53 0.99 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.7 OUTLIER -93.39 38.98 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 86' ' ' ASP . 36.3 tt0 -38.25 -41.54 0.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.427 ' O ' ' O ' ' A' ' 93' ' ' LEU . 0.6 OUTLIER -58.78 -48.24 81.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.265 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 86' ' ' ASP . 1.8 tt0 -87.06 25.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 89' ' ' GLN . 3.0 mt-30 -38.57 -78.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.39 -83.39 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.273 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -129.33 10.73 5.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.427 ' O ' ' O ' ' A' ' 88' ' ' GLU . 3.6 tp -74.92 58.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.15 -70.79 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.46 -50.43 6.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.012 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -93.3 26.41 2.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.29 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -45.63 104.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -164.03 -113.37 0.29 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.542 1.151 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.535 0.785 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 2.4 ptt? . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.506 0.193 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 9.6 m -38.95 -49.1 1.67 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.349 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -138.77 119.93 14.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -47.97 -37.42 14.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.261 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.2 mt-30 -52.4 -42.28 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.7 ' CE3' HG21 ' B' ' 611' ' ' ILE . 50.0 p-90 -145.41 87.52 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 108.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.488 ' O ' HG22 ' B' ' 611' ' ' ILE . 4.2 p30 -55.37 120.5 7.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -66.28 -21.59 66.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -81.4 -16.89 50.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.492 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -98.88 -64.03 0.85 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.714 HD11 ' CD ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -45.5 -25.65 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 0.772 . . . . 0.0 109.287 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.426 ' N ' ' C ' ' B' ' 610' ' ' GLY . 22.6 tt0 -68.2 -55.68 11.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.327 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.15 -16.22 55.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -47.03 -51.78 16.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.854 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.09 -51.93 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.08 -30.52 48.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.026 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.463 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.25 -39.29 68.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.948 HD12 HG13 ' A' ' 31' ' ' VAL . 39.8 mm -61.15 -46.96 95.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -54.85 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.18 -34.98 59.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 7.7 m120 -75.25 -31.57 60.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 0.774 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.809 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.4 t -67.25 -55.56 16.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.2 p -58.07 -37.69 74.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.372 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.495 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.1 m -52.49 -50.18 63.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.17 . . . . 0.0 110.016 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.863 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -70.37 -29.95 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.9 t-160 -59.02 -48.9 79.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.599 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -80.74 -44.96 17.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.532 HD23 HG23 ' A' ' 20' ' ' ILE . 2.7 mt -44.21 -54.79 5.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.548 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -51.84 -45.05 63.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -65.36 -27.14 68.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -75.83 -48.83 19.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.322 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.613 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -69.09 -35.04 77.26 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.448 1.092 . . . . 0.0 110.989 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.663 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.2 tptt -53.34 -34.5 57.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 0.749 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.558 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 2.8 mm-40 -66.41 -30.75 71.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.824 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -76.88 -33.55 57.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.049 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -46.38 -53.59 10.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -25.22 67.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.558 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 10.6 mttt -79.51 -34.42 41.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.824 HD22 ' O ' ' B' ' 635' ' ' SER . 1.3 mm? -89.64 -12.54 39.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.827 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.51 -46.44 13.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.904 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -53.19 -31.23 41.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.58 -29.22 67.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.8 m-90 -86.48 -10.46 54.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 108.076 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 122.55 1.97 9.84 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.534 1.146 . . . . 0.0 110.968 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.454 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 149.09 -179.26 26.05 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.827 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -113.85 66.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 176.27 -33.84 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -49.41 145.61 4.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.427 0.722 . . . . 0.0 110.039 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -49.45 -33.44 14.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.28 -71.58 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.546 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 5.1 t80 -52.17 -31.19 30.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -59.63 -53.62 55.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 110.282 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -58.3 -22.65 51.28 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.031 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 55.4 t -81.45 -44.64 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.546 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.17 -50.9 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.465 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 7.4 pt20 -64.7 -36.38 84.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.137 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -65.67 -29.09 69.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.692 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 30.9 t-105 -74.36 -54.9 6.71 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.063 ' O ' HG22 ' B' ' 663' ' ' THR . 6.0 m-20 -63.84 -31.69 72.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.0 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 72.9 p -49.58 -27.25 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.368 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.692 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.91 -84.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.063 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.5 OUTLIER -44.97 -26.13 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.407 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.652 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 50.1 tp10 -65.04 -48.67 73.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.28 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.918 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -80.12 -24.82 40.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -72.07 -50.1 31.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.928 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.475 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -65.0 -41.03 95.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.52 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -61.8 -36.81 82.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.97 HD21 HG21 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -68.22 -47.06 68.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' B' ' 674' ' ' ARG . 5.7 mt-30 -60.73 -54.32 46.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -57.15 -34.81 68.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.339 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.902 HD12 HG22 ' A' ' 54' ' ' VAL . 0.2 OUTLIER -71.35 -43.32 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.691 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -74.36 -17.55 60.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' B' ' 670' ' ' GLN . 3.3 mtt180 -73.74 -29.85 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.354 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.703 HG21 ' CB ' ' A' ' 49' ' ' ALA . 98.4 m -107.44 -7.89 16.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.438 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.829 HG21 HG13 ' B' ' 618' ' ' ILE . 6.7 mt -96.31 -54.89 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.854 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 33.0 t -45.92 -29.44 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 110.041 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.56 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -63.97 -18.56 64.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.419 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -41.74 -57.28 2.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -96.88 6.81 64.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.448 1.092 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.452 ' CB ' ' HA ' ' B' ' 678' ' ' GLU . 1.3 tp60 -106.42 -69.34 0.83 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.56 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -92.17 -68.79 0.78 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.437 ' C ' ' O ' ' B' ' 682' ' ' ALA . 1.7 tmt? -34.49 -34.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -85.74 -49.02 8.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.485 ' N ' ' O ' ' B' ' 682' ' ' ALA . 14.7 m -57.08 -80.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.9 t -170.95 164.4 7.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.397 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -87.41 129.42 35.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.296 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 111.82 -13.05 27.19 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.477 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -58.52 -51.7 68.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 0.736 . . . . 0.0 109.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 12.6 t -97.74 135.48 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 2.9 m -106.73 -23.08 12.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.406 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -68.94 -44.27 68.92 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 4.0 mpp? -99.07 -72.86 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 0.755 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.513 ' CZ ' ' HB2' ' A' ' 46' ' ' ALA . 0.5 OUTLIER -55.91 137.31 50.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.977 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.423 ' CG ' ' N ' ' A' ' 3' ' ' MET . 13.4 pt-20 -68.33 -54.24 18.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.423 ' N ' ' CG ' ' A' ' 2' ' ' GLU . 0.0 OUTLIER -142.22 160.55 40.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.429 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -99.9 -25.07 14.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 1.143 . . . . 0.0 109.321 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.851 HG22 ' HB1' ' B' ' 641' ' ' ALA . 32.4 p -101.86 -6.06 24.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.349 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.703 ' O ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER -39.42 143.66 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.34 -23.48 65.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.68 -47.11 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.703 HG22 ' O ' ' A' ' 6' ' ' ASP . 15.3 t -66.47 -31.9 72.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.748 HD22 ' HB2' ' B' ' 642' ' ' ALA . 25.6 mt -71.79 -54.17 11.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.496 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -58.32 -28.37 64.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.01 -41.3 97.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.408 ' OE1' ' O ' ' A' ' 9' ' ' THR . 2.0 mp0 -95.59 -36.53 11.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.616 ' N ' HD21 ' B' ' 639' ' ' LEU . . . -54.94 -55.16 33.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.73 -33.52 19.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -78.82 -36.04 43.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.594 ' HA ' HD12 ' A' ' 20' ' ' ILE . 92.4 t80 -62.72 -55.58 25.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.997 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -39.9 -38.81 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.1 ttm105 -66.48 -38.59 87.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.723 HD13 ' HA2' ' B' ' 632' ' ' GLY . 23.4 mt -67.45 -46.75 82.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.419 ' OG ' ' HB3' ' A' ' 68' ' ' LEU . 18.2 t -60.25 -48.35 82.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.79 -55.89 27.28 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.488 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 1.3 m-20 -55.48 -55.52 30.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.289 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.994 HD23 HD11 ' A' ' 68' ' ' LEU . 8.7 tp -48.13 -37.62 15.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.457 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -73.87 -34.79 64.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.458 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 0.9 OUTLIER -60.57 -46.56 89.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.574 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.8 mp0 -67.98 -46.89 70.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.29 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.428 HG21 ' HZ2' ' A' ' 65' ' ' LYS . 32.5 mt -53.08 -48.18 53.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.13 -42.4 93.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 47.2 mt-30 -54.87 -50.67 68.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.919 HG13 HD12 ' B' ' 618' ' ' ILE . 21.2 t -60.99 -55.9 21.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.411 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 2.2 mt-10 -46.29 -42.89 15.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.86 -54.32 8.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.636 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.85 -40.62 66.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.4 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.531 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.46 -34.76 50.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.73 -50.31 8.56 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 17.5 m -65.62 -25.55 67.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 0.75 . . . . 0.0 110.011 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.674 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -77.12 -67.28 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.826 ' CD ' HG11 ' A' ' 54' ' ' VAL . 5.3 mm-40 -56.79 -18.2 11.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -85.77 2.18 87.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.576 ' HB2' ' CZ3' ' B' ' 606' ' ' TRP . 11.6 tt0 -155.86 113.85 3.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 0.769 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.581 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 66.2 m95 -163.35 158.3 21.1 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.46 -92.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -157.65 42.96 0.51 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.478 1.111 . . . . 0.0 111.024 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -168.89 -47.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 0.777 . . . . 0.0 109.301 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.504 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -74.96 -23.21 58.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.92 -67.38 1.82 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.52 1.138 . . . . 0.0 111.003 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.465 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . 12.5 p -50.81 -27.33 7.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 110.401 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.812 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -78.8 -46.78 18.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.843 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.43 -63.59 1.34 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.541 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.1 OUTLIER -39.85 -35.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.404 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -77.08 -47.42 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.45 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -54.79 -56.42 19.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.843 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.85 -39.88 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.486 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.0 t -56.77 -56.16 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -61.24 -51.34 69.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.686 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -55.89 -38.28 69.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 -179.948 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.468 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.7 mm-40 -60.31 -57.65 11.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.648 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 14.1 mm-40 -52.39 -30.18 27.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.38 -26.5 30.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.898 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.32 -59.15 5.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.648 ' ND2' ' O ' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -55.03 -49.86 70.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.681 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.5 tppt? -50.76 -37.12 40.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.495 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.33 -45.1 49.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.898 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.0 -42.73 80.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.4 ' NE2' ' OE2' ' A' ' 70' ' ' GLU . 24.3 tm0? -63.47 -51.13 66.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.65 ' OE2' HD11 ' A' ' 71' ' ' ILE . 0.8 OUTLIER -62.19 -26.58 68.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.994 HD11 HD23 ' A' ' 24' ' ' LEU . 16.1 mt -71.56 -54.35 10.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.7 t70 -64.68 -52.09 59.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.528 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.8 pt-20 -48.06 -48.1 33.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 110.277 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.65 HD11 ' OE2' ' A' ' 67' ' ' GLU . 90.1 mt -71.19 -38.24 69.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.55 -28.71 69.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.986 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.0 OUTLIER -90.71 -25.17 20.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.7 m-80 -58.74 -23.9 60.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.417 HD12 HD22 ' B' ' 639' ' ' LEU . 8.7 mm -72.53 -52.93 20.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -51.68 -24.77 6.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -78.38 -28.51 47.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.256 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.758 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.9 -22.16 66.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.24 18.61 7.58 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.497 1.123 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.448 HG21 ' HB3' ' A' ' 10' ' ' LEU . 2.0 t -96.66 90.62 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.479 0.753 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -140.97 9.66 2.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 0.0 110.332 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.577 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.7 p90 -151.27 82.76 1.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.496 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -139.0 -57.02 0.61 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.999 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.37 17.59 5.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.501 1.126 . . . . 0.0 110.249 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -78.03 56.51 1.62 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 13.1 t0 -137.69 -51.55 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -65.0 -32.16 73.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -47.11 37.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -90.09 23.72 2.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.94 -69.03 0.14 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -87.86 -81.25 0.25 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.31 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.554 ' HB3' ' HA ' ' A' ' 97' ' ' MET . . . -122.64 -81.54 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.316 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.505 HD23 ' H ' ' A' ' 94' ' ' SER . 0.5 OUTLIER -112.99 -100.75 0.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.505 ' H ' HD23 ' A' ' 93' ' ' LEU . 0.3 OUTLIER -148.55 -67.98 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.99 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 21.1 m -80.33 -47.66 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.99 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -90.73 27.31 1.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.274 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.554 ' HA ' ' HB3' ' A' ' 92' ' ' ALA . 20.0 ptt? -87.05 129.6 34.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.113 . . . . 0.0 110.97 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 38.47 92.13 0.01 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.492 1.12 . . . . 0.0 110.942 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 57.0 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 110.976 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 14.7 ptt? . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.527 0.203 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 20.6 m -40.34 -43.18 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 4.9 pt-20 -146.93 124.89 11.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -86.11 11.49 11.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 57.8 mt-30 -59.15 -59.19 5.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.576 ' CZ3' ' HB2' ' A' ' 41' ' ' GLN . 47.8 p-90 -146.78 117.42 7.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 107.997 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.473 ' O ' HG22 ' B' ' 611' ' ' ILE . 3.3 m120 -123.15 170.45 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -56.49 -39.56 73.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -81.26 -3.77 53.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.34 -62.68 0.83 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.579 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -54.24 -20.66 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 0.767 . . . . 0.0 109.324 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 43.6 tt0 -60.77 -44.97 96.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 0.0 110.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.33 -19.86 29.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.508 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -48.36 -51.67 25.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.523 ' HA ' HG22 ' B' ' 676' ' ' ILE . . . -58.53 -49.31 77.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.28 -30.8 52.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.35 -40.76 67.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.919 HD12 HG13 ' A' ' 31' ' ' VAL . 44.8 mm -59.18 -46.64 91.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -52.95 -67.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.39 -32.1 29.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.585 ' HB3' HG23 ' A' ' 31' ' ' VAL . 38.9 m-20 -76.23 -30.75 58.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.873 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.2 t -67.56 -55.42 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -59.17 -38.91 80.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.542 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 27.7 m -50.62 -50.48 54.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.989 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.613 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -69.44 -28.77 39.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.327 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.8 t-160 -58.18 -48.58 79.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 109.595 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 627' ' ' SER . . . . . 0.545 ' O ' ' N ' ' B' ' 630' ' ' ASP . 0.6 OUTLIER -81.83 -49.45 10.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.995 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.761 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -40.66 -43.87 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.306 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.511 HD23 HD11 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -63.61 -41.63 98.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 630' ' ' ASP . . . . . 0.545 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.3 OUTLIER -69.32 -47.28 64.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 631' ' ' GLU . . . . . 0.441 ' CD ' HG12 ' A' ' 20' ' ' ILE . 0.0 OUTLIER -62.43 -35.13 78.29 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.723 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -77.0 -38.83 29.35 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.657 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.7 OUTLIER -54.58 -32.65 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 0.742 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -67.54 -26.01 66.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.587 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -86.56 -21.37 26.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -63.4 -52.09 63.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.21 -31.36 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.407 ' CE ' ' HG2' ' A' ' 13' ' ' GLU . 8.8 mtmm -77.83 -25.19 48.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.616 HD21 ' N ' ' A' ' 14' ' ' ALA . 7.7 mt -100.57 -8.87 22.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.175 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.685 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.42 -37.15 10.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.268 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.851 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -61.34 -30.61 70.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.758 ' O ' ' HB2' ' A' ' 78' ' ' ALA . . . -56.55 -24.87 49.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.957 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.9 m-90 -90.38 -18.98 24.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.467 1.105 . . . . 0.0 108.033 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.61 -25.84 2.12 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.462 1.101 . . . . 0.0 110.98 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.437 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 170.69 -173.81 44.52 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 15.7 p -112.94 75.07 0.89 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.999 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 164.18 -27.84 0.21 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.92 144.35 45.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 0.764 . . . . 0.0 109.995 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 7.9 pt-20 -49.56 -36.29 23.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.05 -73.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.258 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.685 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.1 t80 -52.23 -33.14 39.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.38 -53.9 53.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.7 -25.25 43.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.957 HG21 ' NE1' ' B' ' 643' ' ' TRP . 36.9 t -79.7 -43.56 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.353 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.568 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.76 -49.82 67.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.254 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.623 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.5 OUTLIER -63.81 -37.45 87.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.437 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 21.4 mtpt -67.28 -30.24 70.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.829 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.6 t-105 -74.03 -55.56 5.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 0.993 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.92 -29.56 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.623 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -55.1 -88.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.681 HG22 ' HG2' ' A' ' 63' ' ' LYS . 70.5 p -50.38 -25.61 4.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.363 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.829 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.36 -85.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 663' ' ' THR . . . . . 0.993 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -29.98 0.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.2 tp10 -61.12 -49.18 78.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.322 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.869 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -78.41 -32.46 48.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -63.79 -52.18 61.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 667' ' ' ASN . . . . . . . . . . . . . 21.9 m120 -60.71 -50.73 72.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.686 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -51.42 -46.8 63.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.869 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.6 OUTLIER -57.68 -45.12 86.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.544 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -56.65 -54.17 49.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 671' ' ' ASN . . . . . 0.442 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.0 t30 -69.1 -24.5 64.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.527 ' C ' HD13 ' B' ' 672' ' ' LEU . 2.0 tm? -75.95 -42.36 48.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.755 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -83.87 -21.2 32.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.625 ' O ' HG23 ' B' ' 690' ' ' VAL . 0.1 OUTLIER -66.87 -29.27 69.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.812 HG21 ' HB3' ' A' ' 49' ' ' ALA . 33.1 m -104.88 -9.58 17.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.8 HG21 HG13 ' B' ' 618' ' ' ILE . 9.3 mt -99.46 -53.05 8.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.507 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 31.1 t -43.49 -28.84 0.4 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.955 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.599 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 18.1 pt-20 -69.56 -35.96 75.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 110.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.551 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.69 -27.24 0.1 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.462 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.21 -81.32 0.02 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.551 1.157 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -119.82 -11.46 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 0.0 110.276 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -58.12 -66.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 5.5 tpt -37.31 -29.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.1 -47.81 7.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.435 ' N ' ' O ' ' B' ' 682' ' ' ALA . 19.8 m -84.45 -99.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.969 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.4 ' CG2' ' HB3' ' B' ' 693' ' ' MET . 1.4 t -121.54 127.85 51.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.483 1.115 . . . . 0.0 110.405 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -125.98 173.62 9.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 113.87 -37.98 3.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.451 1.094 . . . . 0.0 111.024 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.483 ' O ' ' HB ' ' B' ' 690' ' ' VAL . 36.2 t-20 -104.4 -70.72 0.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.702 HG13 ' N ' ' B' ' 691' ' ' THR . 0.3 OUTLIER 177.74 -167.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.702 ' N ' HG13 ' B' ' 690' ' ' VAL . 3.7 m -75.44 -51.2 13.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.43 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 692' ' ' GLY . . . . . 0.462 ' H ' HG13 ' B' ' 690' ' ' VAL . . . -35.96 -33.47 0.06 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.442 ' N ' ' O ' ' B' ' 691' ' ' THR . 0.0 OUTLIER -52.19 -43.26 64.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 0.0 110.979 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.577 ' CE2' ' HA ' ' B' ' 691' ' ' THR . 23.1 p90 -117.56 134.99 54.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.948 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.442 ' HB3' ' HD2' ' A' ' 4' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -123.7 -60.2 1.47 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -108.07 76.44 1.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.994 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.442 ' HD2' ' HB3' ' A' ' 1' ' ' ALA . 1.2 ptmt -100.49 -27.78 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.848 HG22 ' HB1' ' B' ' 641' ' ' ALA . 67.4 p -109.2 -4.35 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 110.404 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.481 ' CG ' ' HB ' ' A' ' 9' ' ' THR . 7.9 p-10 -39.23 127.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.713 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -49.26 -25.78 2.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.31 -48.36 78.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.481 ' HB ' ' CG ' ' A' ' 6' ' ' ASP . 1.0 OUTLIER -68.8 -34.3 75.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.695 HD13 HG23 ' A' ' 75' ' ' ILE . 21.8 mt -69.2 -55.52 10.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.534 ' HB3' ' CB ' ' A' ' 83' ' ' SER . . . -56.74 -27.91 60.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.36 -42.34 98.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 37.6 mm-40 -98.22 -38.73 9.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 110.332 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.408 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -53.88 -54.81 33.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.28 -29.15 6.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.466 1.104 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -85.66 -36.01 20.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 0.735 . . . . 0.0 109.336 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.731 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.7 t80 -59.59 -55.76 30.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -38.55 -36.51 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.7 ttt180 -66.6 -46.12 76.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.148 . . . . 0.0 110.273 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.731 HD12 ' HA ' ' A' ' 17' ' ' PHE . 16.0 mt -60.32 -46.02 95.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.569 ' HA ' HD22 ' A' ' 68' ' ' LEU . 15.9 p -57.32 -54.72 43.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.027 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.79 -59.69 9.88 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.802 ' HB3' HD21 ' B' ' 628' ' ' LEU . 0.2 OUTLIER -52.03 -50.56 61.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 0.786 . . . . 0.0 109.303 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 1.037 HD23 HD11 ' A' ' 68' ' ' LEU . 11.1 tp -53.26 -36.13 60.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HB2' ' NZ ' ' A' ' 65' ' ' LYS . 3.5 ttpp -76.37 -41.9 46.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -56.41 -44.17 80.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.429 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -70.63 -44.57 66.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.44 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 32.6 mt -58.17 -39.62 73.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.05 -41.07 74.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 63.5 mt-30 -56.41 -45.48 80.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.325 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.843 HG21 HD21 ' B' ' 669' ' ' LEU . 38.3 t -64.77 -53.56 40.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.177 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -45.99 -44.94 15.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.61 -53.0 10.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.746 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.67 -45.32 66.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.355 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.443 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -52.85 -33.69 50.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.84 -47.75 18.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.537 1.148 . . . . 0.0 111.043 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.419 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.1 m -65.76 -33.3 75.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.523 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -67.89 -64.39 0.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 109.354 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.443 ' CD ' ' O ' ' A' ' 35' ' ' ALA . 1.1 pm0 -52.35 -25.59 10.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.293 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.16 1.48 86.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.594 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.1 OUTLIER -145.58 105.1 3.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 0.758 . . . . 0.0 110.319 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 62.4 m95 -163.77 166.39 22.09 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.78 -49.82 3.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -170.49 -81.65 0.05 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -62.8 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 109.274 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -49.89 -26.03 3.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.346 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.61 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.6 -68.41 1.64 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.509 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 51.0 p -57.78 -29.22 64.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 110.416 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.694 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -67.1 -49.25 65.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.76 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.06 -61.8 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.729 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.2 OUTLIER -39.78 -35.85 0.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.509 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -77.72 -46.84 20.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -53.75 -58.73 6.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.76 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -53.18 -55.72 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.729 HG23 ' O ' ' A' ' 51' ' ' GLN . 7.7 t -42.51 -56.12 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -59.0 -51.08 71.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.758 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.49 -36.17 66.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 111.004 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.507 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 34.9 mt-30 -60.33 -58.23 9.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.515 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.6 mm-40 -55.05 -27.71 46.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.486 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.66 -27.43 34.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 109.287 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.492 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -59.03 -60.34 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.672 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.88 -46.54 64.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.613 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.7 tppt? -55.43 -34.9 64.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.563 1.165 . . . . 0.0 109.295 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.01 -39.53 63.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.492 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 1.0 OUTLIER -62.44 -36.16 81.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.0 OUTLIER -66.52 -52.62 43.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.427 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 1.0 OUTLIER -64.46 -26.71 68.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 -179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 1.037 HD11 HD23 ' A' ' 24' ' ' LEU . 5.9 mt -74.35 -54.07 8.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -62.98 -51.71 65.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.524 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.2 pt-20 -50.45 -47.57 56.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.538 1.149 . . . . 0.0 110.373 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.655 HG23 ' HH2' ' B' ' 643' ' ' TRP . 88.5 mt -68.23 -49.83 63.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.7 p -60.73 -21.78 63.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.03 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 13.0 m -92.19 -32.36 15.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -49.5 -54.54 17.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.695 HG23 HD13 ' A' ' 10' ' ' LEU . 1.6 mp -62.16 -48.01 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.46 -37.87 40.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -81.14 -17.43 49.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.22 -25.26 67.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.91 18.43 6.41 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.49 1.119 . . . . 0.0 110.977 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.713 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 3.1 t -83.85 90.31 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.773 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -144.18 10.85 1.52 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.605 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.9 p90 -152.49 86.98 1.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 110.962 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.534 ' CB ' ' HB3' ' A' ' 11' ' ' ALA . 9.5 t -143.16 -55.34 0.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -85.47 12.91 7.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.574 1.171 . . . . 0.0 110.298 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -76.53 56.57 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 90' ' ' GLN . 1.0 OUTLIER -137.85 -59.15 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.251 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.66 -41.78 95.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.305 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -56.71 -61.96 2.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.28 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -90.85 22.57 3.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.263 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' ASP . 4.9 tp60 -39.54 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 110.357 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -98.31 -72.71 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -126.49 -75.22 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.302 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.754 HD12 ' N ' ' A' ' 94' ' ' SER . 2.7 pp -121.3 -65.65 1.12 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.754 ' N ' HD12 ' A' ' 93' ' ' LEU . 11.6 m -148.8 30.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 109.993 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 78.7 p -39.86 -27.58 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.977 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 96' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 94' ' ' SER . 1.1 tt0 -87.82 28.76 0.98 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.605 ' N ' ' O ' ' A' ' 94' ' ' SER . 12.7 tpt -124.09 106.99 10.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 173.98 148.86 6.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.486 1.117 . . . . 0.0 110.945 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 97.8 m-85 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.433 0.725 . . . . 0.0 111.055 179.959 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.527 0.204 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.1 m -61.96 -49.63 75.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.411 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -141.44 110.35 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 110.293 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -50.85 -46.46 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.308 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -41.39 -52.19 3.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.763 ' CE3' HG21 ' B' ' 611' ' ' ILE . 17.7 p-90 -153.36 100.77 2.47 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.423 ' OD1' ' N ' ' B' ' 610' ' ' GLY . 25.3 t-20 -71.03 132.13 44.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.416 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 2.4 m-85 -62.7 -54.18 43.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.999 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -63.69 -12.15 31.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.087 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.747 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -92.47 -58.52 1.35 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.04 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.763 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -65.9 -20.56 27.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.277 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.416 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 2.5 tp10 -77.5 -57.29 3.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.73 -16.62 59.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.345 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.747 ' HB2' ' O ' ' B' ' 610' ' ' GLY . . . -50.94 -51.38 52.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.659 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.09 -51.68 63.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.69 -30.45 43.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -74.53 -41.22 60.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.845 HG13 HG21 ' B' ' 676' ' ' ILE . 32.2 mm -58.33 -45.1 89.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -56.11 -66.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.72 -31.17 45.27 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -75.97 -37.31 58.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.4 t -59.46 -54.98 26.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.8 p -62.76 -36.98 84.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.413 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.485 ' O ' HD12 ' B' ' 628' ' ' LEU . 38.2 m -51.49 -43.12 62.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.614 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -72.41 -35.33 51.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -61.63 -47.85 83.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.605 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.22 -37.58 61.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.82 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.8 mt -56.1 -52.12 65.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.646 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -60.87 -35.61 77.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.61 -33.37 75.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -77.37 -39.89 45.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.466 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.45 -39.11 51.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.07 -37.0 19.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 109.315 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -69.3 -31.28 69.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.252 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.536 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -79.27 -18.99 51.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.023 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.99 -52.22 57.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.424 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -71.01 -30.72 67.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.365 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 12.0 mtmt -78.54 -27.05 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.552 HD22 HG12 ' A' ' 75' ' ' ILE . 17.4 mt -93.6 -13.8 27.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.674 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.22 -42.44 14.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.848 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -54.23 -29.4 46.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.565 ' HA ' HD11 ' A' ' 10' ' ' LEU . . . -63.74 -27.72 69.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.996 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.3 m-90 -83.86 -38.51 21.07 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.7 65.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.473 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 84.76 143.66 6.31 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.415 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.0 p -77.83 -23.49 48.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.994 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.67 30.73 7.52 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.51 150.73 30.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 0.793 . . . . 0.0 109.987 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.73 -29.84 70.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -54.13 -74.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.674 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 6.0 t80 -49.38 -34.48 16.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -55.57 -53.2 59.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.133 . . . . 0.0 110.284 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.401 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.16 -24.78 52.45 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.996 HG21 ' NE1' ' B' ' 643' ' ' TRP . 39.0 t -80.18 -44.25 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 0.769 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.567 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -51.69 -52.04 51.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 656' ' ' GLN . . . . . . . . . . . . . 6.8 pt20 -63.85 -36.74 84.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.264 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.6 OUTLIER -65.8 -29.72 70.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.794 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 63.1 t-105 -75.53 -53.51 8.52 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 0.936 ' O ' HG22 ' B' ' 663' ' ' THR . 42.1 t0 -62.08 -32.3 72.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 660' ' ' ALA . . . . . . . . . . . . . . . -52.33 -88.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.613 HG22 ' HG2' ' A' ' 63' ' ' LYS . 55.3 p -50.6 -25.89 4.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.29 -84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 663' ' ' THR . . . . . 0.936 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.2 OUTLIER -46.17 -26.36 0.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.444 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.486 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 7.9 tp10 -65.22 -48.78 72.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.905 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -80.07 -25.11 40.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -71.32 -46.12 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.488 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -68.89 -40.55 79.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.758 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.56 -38.73 88.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.843 HD21 HG21 ' A' ' 31' ' ' VAL . 2.7 mt -67.23 -47.7 70.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -61.54 -54.56 41.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -58.59 -31.24 67.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.722 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -73.58 -45.22 54.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.716 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -73.55 -21.06 60.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' B' ' 670' ' ' GLN . 1.8 mtt180 -69.5 -31.49 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.694 HG21 ' HB3' ' A' ' 49' ' ' ALA . 39.5 m -105.65 -9.17 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.389 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.845 HG21 HG13 ' B' ' 618' ' ' ILE . 11.3 mt -98.36 -55.93 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.659 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 72.9 p -44.99 -31.7 1.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.975 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.607 ' OE1' ' CE1' ' B' ' 694' ' ' PHE . 20.0 pt-20 -59.33 -24.85 63.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.487 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -43.8 -26.68 0.27 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.446 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -38.3 -82.1 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.48 1.112 . . . . 0.0 111.018 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.473 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 32.2 tp60 -120.8 -38.78 2.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.293 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.479 ' O ' ' N ' ' B' ' 684' ' ' ALA . . . -38.04 -73.52 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.423 ' C ' ' O ' ' B' ' 682' ' ' ALA . 1.2 tmt? -35.71 -31.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.955 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.479 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.15 -49.88 7.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.468 ' N ' ' O ' ' B' ' 682' ' ' ALA . 63.8 m -48.65 -85.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -163.42 154.04 16.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.409 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.07 113.0 1.35 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 82.54 21.81 59.45 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.517 1.136 . . . . 0.0 110.969 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 30.9 t30 -47.89 -52.49 19.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 0.789 . . . . 0.0 109.281 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.518 HG23 ' O ' ' B' ' 690' ' ' VAL . 21.6 m -105.86 110.9 32.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.492 HG22 ' O ' ' B' ' 691' ' ' THR . 66.6 m -87.68 18.5 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 110.425 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -88.52 -56.98 1.91 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.971 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.421 ' O ' ' O ' ' B' ' 674' ' ' ARG . 0.0 OUTLIER -105.39 32.49 4.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 111.003 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.607 ' CE1' ' OE1' ' B' ' 678' ' ' GLU . 0.4 OUTLIER -117.12 92.03 3.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.969 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -129.88 -63.67 0.9 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 9.3 mtp -76.57 76.59 3.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 110.978 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.484 ' CG ' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -99.89 -32.09 11.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.331 179.964 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.812 HG22 ' HB1' ' B' ' 641' ' ' ALA . 44.1 p -108.24 -4.75 17.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.488 ' CG ' ' HB ' ' A' ' 9' ' ' THR . 9.9 p-10 -35.54 124.28 0.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -47.64 -27.4 1.87 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.92 96.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.488 ' HB ' ' CG ' ' A' ' 6' ' ' ASP . 1.1 t -75.32 -41.9 55.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.362 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.732 HD22 ' HB2' ' B' ' 642' ' ' ALA . 28.3 mt -60.54 -41.44 94.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.545 ' HB3' ' OG ' ' A' ' 83' ' ' SER . . . -72.2 -29.13 63.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tm0? -68.3 -33.18 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.251 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 49.1 mm-40 -98.14 -43.4 7.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -54.42 -45.99 73.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.37 -35.99 56.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.553 1.158 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 9.4 m-20 -74.93 -35.83 62.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 0.754 . . . . 0.0 109.342 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.761 ' HA ' HD12 ' A' ' 20' ' ' ILE . 88.1 t80 -64.53 -52.66 56.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.018 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -40.26 -34.62 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.5 -40.8 66.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.761 HD12 ' HA ' ' A' ' 17' ' ' PHE . 19.5 mt -64.06 -46.06 94.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' HD21 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -59.48 -51.42 69.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.005 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.42 -57.3 20.59 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.491 1.119 . . . . 0.0 111.004 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.518 ' CB ' HD21 ' B' ' 628' ' ' LEU . 29.0 m-20 -53.42 -52.74 58.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.788 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.9 tp -49.43 -42.64 43.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.459 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -69.64 -36.4 76.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.443 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.3 m -60.58 -52.79 63.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.41 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.58 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -58.28 -50.8 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.785 HG21 ' HE2' ' A' ' 65' ' ' LYS . 5.5 mt -52.28 -39.9 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.06 -41.09 97.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.4 ' HG2' ' O ' ' A' ' 26' ' ' THR . 42.8 mm-40 -57.34 -47.4 81.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 1.003 HG21 HD21 ' B' ' 669' ' ' LEU . 32.6 t -61.91 -55.52 23.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.436 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 0.8 OUTLIER -46.01 -38.03 7.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -54.73 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.561 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.66 -41.1 66.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.397 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.532 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -51.26 -35.28 36.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.56 -52.68 7.38 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.15 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 35.3 m -60.12 -27.79 67.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 0.782 . . . . 0.0 109.975 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.706 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -79.14 -69.94 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.846 ' CD ' HG11 ' A' ' 54' ' ' VAL . 7.0 mm-40 -51.31 -33.06 27.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.594 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -80.77 2.14 80.74 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.454 1.097 . . . . 0.0 111.026 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.774 ' HB3' HD12 ' B' ' 611' ' ' ILE . 0.2 OUTLIER -147.89 109.09 4.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 110.336 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.69 ' CZ3' ' HB1' ' A' ' 46' ' ' ALA . 75.1 m95 -163.29 179.23 7.53 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 108.017 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -121.13 -47.25 2.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -166.29 -94.75 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -46.53 -65.71 0.51 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 0.771 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.69 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -49.27 -25.44 2.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.636 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -64.96 -70.61 1.04 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.514 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -60.36 -41.88 94.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.922 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -50.11 -48.78 53.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.798 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.11 -63.62 1.35 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.466 ' CD ' ' C ' ' A' ' 51' ' ' GLN . 0.0 OUTLIER -40.49 -36.58 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.107 . . . . 0.0 110.298 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -73.15 -50.05 24.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.422 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -53.45 -58.89 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.846 HG11 ' CD ' ' A' ' 39' ' ' GLN . 0.1 OUTLIER -53.63 -38.84 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.413 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.3 t -57.43 -56.09 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.403 ' N ' HG12 ' A' ' 55' ' ' VAL . 1.4 mtp85 -62.38 -51.6 66.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.714 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.65 -37.24 67.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -60.75 -59.62 5.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.477 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 24.0 mm-40 -54.13 -28.27 38.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.623 ' HB1' ' NE2' ' A' ' 64' ' ' GLN . . . -81.68 -27.91 33.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.508 ' O ' ' CE ' ' A' ' 65' ' ' LYS . . . -59.82 -35.38 74.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.534 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -77.97 -57.56 3.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.584 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.5 OUTLIER -49.34 -34.51 16.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.256 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.7 ' N ' ' OE1' ' A' ' 64' ' ' GLN . 0.0 OUTLIER -76.48 -42.07 44.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.785 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -61.03 -30.84 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 21.5 tp60 -71.99 -56.21 6.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.489 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -65.57 -25.84 67.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.773 HD12 ' HZ3' ' B' ' 658' ' ' TRP . 28.5 tp -72.31 -42.93 64.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -76.8 -49.78 15.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 1.118 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.4 pt-20 -46.07 -47.99 17.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.527 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 26.5 mt -64.99 -37.87 81.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -67.85 -26.05 65.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.995 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 m -91.78 -26.16 18.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.432 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -59.24 -25.15 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.585 HD12 HD22 ' B' ' 639' ' ' LEU . 13.8 mm -68.9 -54.09 22.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.926 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -50.79 -27.45 7.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.294 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -77.14 -25.93 52.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.496 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -64.28 -23.48 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.49 18.8 6.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.517 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 1.9 t -87.9 91.34 3.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.6 tt0 -142.43 10.37 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.567 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.2 p90 -159.61 86.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.545 ' OG ' ' HB3' ' A' ' 11' ' ' ALA . 5.8 t -143.02 -56.94 0.42 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.997 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.6 18.09 4.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -79.39 56.26 2.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.259 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.451 ' OD1' ' CB ' ' A' ' 89' ' ' GLN . 1.2 t0 -107.23 41.13 1.54 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' GLN . 0.4 OUTLIER -41.0 -50.03 3.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -46.81 -40.5 13.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.451 ' CB ' ' OD1' ' A' ' 86' ' ' ASP . 0.5 OUTLIER -82.03 -28.06 32.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -82.98 -6.93 59.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.13 . . . . 0.0 110.352 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' GLU . 2.0 tp60 -42.83 -61.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -126.0 -80.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.557 HD12 ' H ' ' A' ' 94' ' ' SER . 0.5 OUTLIER -121.52 -81.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.605 ' O ' ' N ' ' A' ' 97' ' ' MET . 80.6 p -147.94 31.88 0.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 109.998 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 95' ' ' SER . . . . . 0.42 ' C ' ' O ' ' A' ' 94' ' ' SER . 0.1 OUTLIER -37.0 -29.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 110.042 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 96' ' ' GLN . . . . . 0.517 ' N ' ' O ' ' A' ' 94' ' ' SER . 6.5 tp60 -84.44 29.63 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.605 ' N ' ' O ' ' A' ' 94' ' ' SER . 0.0 OUTLIER -84.28 157.32 21.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -115.47 54.62 0.57 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.531 1.144 . . . . 0.0 110.974 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.493 0.761 . . . . 0.0 110.98 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 13.0 mmt . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.472 0.177 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.5 t -46.47 -42.04 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.411 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -143.03 112.51 6.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 15.4 tt0 -77.25 -36.19 54.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -44.98 -36.66 3.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.594 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 0.3 OUTLIER -141.74 91.37 2.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 108.0 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.427 ' O ' ' OD1' ' B' ' 607' ' ' ASN . 6.4 p30 -41.05 97.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.539 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 1.2 p90 -67.1 -21.69 65.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -66.51 -10.41 44.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.268 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.27 -64.41 0.83 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.512 1.133 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.774 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.2 OUTLIER -56.55 -34.5 41.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 0.759 . . . . 0.0 109.319 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 4.7 tt0 -55.52 -34.49 64.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.333 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.85 -17.75 37.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -61.36 -52.97 62.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.514 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.66 -47.8 79.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.8 -29.87 55.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.956 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.507 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.59 -41.42 60.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.88 HG13 HG21 ' B' ' 676' ' ' ILE . 32.2 mm -59.4 -44.58 92.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -55.98 -53.51 56.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.46 -39.72 98.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.485 1.116 . . . . 0.0 111.031 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 45.4 m-20 -69.86 -36.1 75.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.85 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.9 t -59.39 -54.04 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.8 p -61.31 -38.6 87.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.399 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.469 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -51.32 -47.68 62.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.048 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.614 HD13 HD11 ' B' ' 669' ' ' LEU . 1.1 mp -72.22 -30.86 37.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -59.69 -46.86 87.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.598 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 12.7 m -80.62 -47.96 13.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.983 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.788 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.5 mt -43.36 -54.67 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.552 HD11 ' CB ' ' B' ' 662' ' ' ALA . 0.7 OUTLIER -51.94 -44.19 63.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -66.59 -25.47 66.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 631' ' ' GLU . . . . . 0.49 ' C ' HD13 ' A' ' 20' ' ' ILE . 1.5 mt-10 -74.63 -46.47 38.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.48 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.43 -36.01 59.48 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.498 1.124 . . . . 0.0 110.976 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 2.7 tptt -54.94 -32.98 61.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 0.774 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 5.9 mm-40 -72.39 -25.77 61.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.625 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -88.89 -18.33 27.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.97 -179.927 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.88 -52.04 61.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -29.2 66.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 28.3 mtmt -80.66 -24.19 39.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.651 ' O ' ' HB3' ' B' ' 642' ' ' ALA . 16.9 mt -99.26 -8.84 24.42 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.613 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.2 -48.16 12.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.812 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -52.28 -31.56 33.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.732 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -54.92 -27.58 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.913 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.1 m-90 -89.62 -24.98 21.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 108.021 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 150.62 -25.4 1.06 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.415 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 172.02 179.83 43.2 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.613 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -106.71 67.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 0.776 . . . . 0.0 109.986 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 168.59 -30.84 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.458 1.099 . . . . 0.0 110.978 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.85 144.46 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 0.0 110.021 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -50.16 -36.15 29.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.519 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 3.8 t80 -51.72 -33.69 35.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.439 ' O ' ' NE2' ' B' ' 656' ' ' GLN . 4.2 mt-30 -58.01 -54.11 50.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 110.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.94 -25.17 44.76 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.913 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.0 t -80.19 -45.42 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 109.34 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.553 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.4 OUTLIER -50.63 -49.93 55.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.657 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.4 OUTLIER -62.52 -35.81 80.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 54.7 mttt -67.79 -31.83 71.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.781 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 49.1 t-105 -74.38 -55.72 5.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 107.994 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.009 ' O ' HG22 ' B' ' 663' ' ' THR . 9.4 t70 -63.16 -33.75 76.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.657 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -56.82 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.625 ' O ' ' NE2' ' A' ' 64' ' ' GLN . 2.4 p -50.92 -24.09 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.373 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.781 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -60.37 -82.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.009 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.91 -23.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.401 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.545 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 23.6 tp10 -64.48 -50.71 66.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.917 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -78.31 -30.29 48.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.437 1.086 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -65.62 -48.86 70.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.5 p30 -66.34 -40.15 89.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.714 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.86 -36.53 81.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 1.003 HD21 HG21 ' A' ' 31' ' ' VAL . 0.8 OUTLIER -69.6 -40.37 76.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' B' ' 674' ' ' ARG . 2.5 mt-30 -65.16 -50.95 63.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.327 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -61.88 -31.24 71.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.755 ' HG ' HD12 ' B' ' 676' ' ' ILE . 1.8 tp -73.89 -49.1 26.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.728 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -70.98 -19.61 62.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.991 ' NH1' ' HB3' ' B' ' 695' ' ' ALA . 2.6 mtm180 -70.22 -33.25 71.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.922 HG21 ' HB3' ' A' ' 49' ' ' ALA . 99.7 m -104.86 -11.33 16.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.88 HG21 HG13 ' B' ' 618' ' ' ILE . 8.8 mt -94.91 -56.32 5.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.514 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 70.4 p -42.89 -34.22 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.962 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.613 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -63.28 -32.34 73.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 110.267 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.577 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.06 -29.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.152 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.23 -82.67 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.503 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 1.4 mt-30 -115.62 -30.08 6.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 0.781 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -39.17 -71.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.416 ' CE ' ' HA ' ' B' ' 683' ' ' MET . 0.0 OUTLIER -38.14 -29.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.951 -179.941 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -87.34 -46.9 9.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 34.1 m -51.81 -88.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.984 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -173.63 157.38 3.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -77.91 121.46 24.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.304 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 78.91 10.66 85.98 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.495 1.122 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -85.96 -53.48 5.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.502 HG23 ' CE1' ' B' ' 694' ' ' PHE . 4.8 m -78.26 119.38 27.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 3.6 m -122.92 -45.96 2.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -49.42 -59.59 7.01 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.37 -49.07 46.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.805 . . . . 0.0 111.031 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.579 ' CE1' ' HB3' ' B' ' 678' ' ' GLU . 7.3 m-85 -65.44 162.12 18.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 111.03 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 695' ' ' ALA . . . . . 0.991 ' HB3' ' NH1' ' B' ' 674' ' ' ARG . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -127.81 -66.84 0.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.446 ' HA ' ' OD2' ' A' ' 6' ' ' ASP . 0.7 OUTLIER -125.12 86.27 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 0.0 110.985 -179.975 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.14 -66.76 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.338 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.898 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.1 OUTLIER -119.2 -2.52 10.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.39 180.0 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.57 ' OD2' ' N ' ' A' ' 6' ' ' ASP . 0.1 OUTLIER -35.1 132.16 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.483 ' HB3' ' CZ ' ' A' ' 82' ' ' TYR . . . -46.41 -34.95 5.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.67 -44.61 93.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.474 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -72.46 -50.66 24.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.416 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.621 HD22 ' HB2' ' B' ' 642' ' ' ALA . 44.0 mt -54.49 -50.83 66.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.521 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -61.12 -27.95 68.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 179.938 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -65.17 -39.79 93.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 56.4 mm-40 -96.37 -42.66 8.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.618 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -53.66 -49.78 67.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -51.25 -31.96 28.16 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.143 . . . . 0.0 110.994 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.2 m-20 -77.7 -35.31 52.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 0.799 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.704 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.6 t80 -67.12 -56.17 11.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.7 OUTLIER -37.26 -34.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -70.84 -47.88 56.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.542 1.151 . . . . 0.0 110.255 -179.948 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.704 HD12 ' HA ' ' A' ' 17' ' ' PHE . 22.8 mt -56.32 -48.53 79.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.479 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.4 m -57.47 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -53.46 -56.16 21.19 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.602 ' CB ' HD21 ' B' ' 628' ' ' LEU . 1.0 OUTLIER -57.16 -44.39 83.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 0.772 . . . . 0.0 109.286 -179.996 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.838 HD13 ' HB3' ' B' ' 628' ' ' LEU . 13.7 tp -50.83 -38.14 47.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.94 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.845 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.2 OUTLIER -72.15 -41.54 66.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.487 HG22 HE22 ' A' ' 27' ' ' GLN . 1.6 m -55.13 -50.16 69.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.594 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -62.86 -50.79 69.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.548 HG21 ' NZ ' ' A' ' 65' ' ' LYS . 82.1 mt -52.5 -43.29 41.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -63.2 -40.53 97.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.451 ' HG2' ' O ' ' A' ' 26' ' ' THR . 13.1 mm-40 -54.99 -52.68 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.835 HG21 HD21 ' B' ' 669' ' ' LEU . 45.3 t -61.32 -58.92 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.409 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 6.7 mt-10 -45.42 -35.96 4.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.33 -54.69 5.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.686 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.76 -42.71 68.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.467 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.657 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -51.81 -22.64 3.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.5 -52.39 41.74 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.568 1.167 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.03 -20.91 66.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 0.781 . . . . 0.0 109.999 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.657 HD23 ' HA ' ' A' ' 35' ' ' ALA . 1.1 mm? -80.12 -68.92 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.458 ' OE1' ' HB1' ' A' ' 35' ' ' ALA . 0.9 OUTLIER -53.88 -22.52 10.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 110.35 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -88.78 -1.16 80.61 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.481 1.113 . . . . 0.0 110.99 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.746 ' OE1' HG21 ' B' ' 611' ' ' ILE . 22.5 mt-30 -150.36 111.42 4.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 0.759 . . . . 0.0 110.35 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.604 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 66.8 m95 -162.11 152.77 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.153 . . . . 0.0 107.982 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -142.59 76.76 1.55 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.33 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 128.49 -155.24 20.39 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.57 -24.54 63.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.402 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -51.78 -32.81 32.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.604 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.99 -68.9 1.49 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.424 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 19.6 p -53.1 -27.66 21.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 0.798 . . . . 0.0 110.377 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.826 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -70.13 -50.71 37.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.771 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.11 -60.39 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.51 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.49 -35.2 0.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.443 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.3 -44.79 17.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.595 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -54.62 -59.37 4.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.771 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.29 -37.54 36.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.51 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.7 t -57.76 -55.64 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 3.5 mtt-85 -62.18 -50.65 70.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.662 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -54.9 -36.96 65.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.413 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 4.8 mm-40 -61.71 -55.53 29.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -56.14 -27.78 55.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.535 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -81.39 -29.11 34.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 1.013 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.38 -46.39 83.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -60.31 -50.77 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -49.24 -41.76 38.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.532 ' OE1' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -69.78 -42.43 73.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 1.013 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -55.85 -35.14 66.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.431 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.7 OUTLIER -69.56 -56.07 8.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.433 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 2.2 mp0 -60.06 -25.54 65.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.845 HD23 ' HD3' ' A' ' 25' ' ' LYS . 3.7 tp -69.35 -56.29 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.4 OUTLIER -67.05 -52.24 44.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -44.73 -47.85 10.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 76.5 mt -73.55 -40.36 55.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.418 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -62.98 -27.46 69.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.031 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.493 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -91.69 -31.19 15.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.1 m-80 -51.91 -29.61 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.618 HG21 ' CB ' ' A' ' 14' ' ' ALA . 17.8 mm -68.82 -53.34 27.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -53.91 -24.15 15.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.309 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -79.33 -26.03 42.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.529 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -66.85 -19.67 65.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.952 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.69 14.62 8.6 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.521 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.0 t -89.46 90.33 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.368 179.941 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -138.32 8.7 2.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.559 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 23.4 p90 -146.8 92.85 2.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.414 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 11.4 t -138.82 -46.18 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.977 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -87.86 14.41 8.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.142 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -49.23 -23.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -88.9 42.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -83.63 8.23 14.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.168 . . . . 0.0 110.311 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -59.82 -29.52 68.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.317 179.961 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.9 mp0 -89.55 21.8 3.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.313 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -74.68 -15.7 60.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.45 -80.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.71 -81.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.585 1.178 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.761 HD13 ' N ' ' A' ' 94' ' ' SER . 2.8 tm? -121.79 -82.59 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.761 ' N ' HD13 ' A' ' 93' ' ' LEU . 1.7 m -125.14 28.66 6.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.493 1.12 . . . . 0.0 109.999 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -39.65 -40.33 0.89 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.009 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 25.4 tp60 -93.59 -26.33 17.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 97' ' ' MET . . . . . 0.471 ' HB2' ' CB ' ' A' ' 94' ' ' SER . 0.3 OUTLIER -74.7 172.36 12.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 110.991 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -73.52 151.69 45.21 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 88.0 t80 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 111.001 179.975 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 11.2 mmt . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.458 0.17 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 7.4 t -47.21 -24.99 0.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.44 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 34.1 mt-10 -154.54 114.77 3.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 17.5 mt-30 -63.55 -32.77 74.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -51.89 -28.45 16.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.585 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 14.8 p-90 -172.22 94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.595 ' O ' HG22 ' B' ' 611' ' ' ILE . 3.3 p30 -65.85 87.67 0.1 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.125 . . . . 0.0 109.343 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.582 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 16.9 t80 -48.78 -53.44 19.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -57.55 -17.08 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -90.84 -61.94 1.26 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.746 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -59.7 -22.25 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 179.966 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.427 ' OE1' ' CZ ' ' B' ' 608' ' ' PHE . 0.6 OUTLIER -63.43 -52.76 60.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 -179.963 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -73.79 -20.95 60.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -52.89 -49.85 65.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.772 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.5 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.12 -31.32 41.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.548 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -71.79 -33.34 68.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.836 HG13 HG21 ' B' ' 676' ' ' ILE . 46.3 mm -66.44 -47.45 83.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -51.49 -66.16 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.84 -31.55 24.34 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.105 . . . . 0.0 111.015 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.639 ' HB3' HG23 ' A' ' 31' ' ' VAL . 25.5 m-80 -77.3 -32.28 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 0.772 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.774 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.9 t -63.63 -56.19 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 70.0 p -62.92 -34.44 77.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.566 ' O ' HD12 ' B' ' 628' ' ' LEU . 4.9 m -51.9 -45.22 64.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 110.014 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.589 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.55 -37.91 71.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -60.58 -47.68 85.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.54 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.7 m -75.29 -35.41 61.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 -179.936 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.838 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.2 mt -58.9 -48.44 81.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.682 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -66.31 -34.53 78.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.38 -32.48 74.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 31.3 mm-40 -78.14 -39.14 42.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.268 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.439 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -74.25 -39.22 44.6 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.518 1.136 . . . . 0.0 110.949 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.61 -36.17 23.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.758 . . . . 0.0 109.318 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -70.06 -29.02 65.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.166 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.913 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -82.58 -19.95 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -52.02 65.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.42 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -69.53 -28.78 66.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -78.55 -32.48 47.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.913 HD22 ' O ' ' B' ' 635' ' ' SER . 0.1 OUTLIER -90.14 -13.4 35.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.977 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.587 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.4 -41.17 13.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.898 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -56.1 -30.03 61.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.621 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -62.19 -24.25 67.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.962 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.6 m-90 -87.91 5.65 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 107.972 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 89.56 53.59 2.41 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.562 1.164 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.465 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 107.6 163.09 21.55 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -101.42 -14.39 17.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 0.749 . . . . 0.0 109.968 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.55 17.22 46.98 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.57 138.06 34.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -52.33 -28.93 21.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.46 -71.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.587 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.0 t80 -50.25 -36.7 32.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.99 -53.33 58.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.66 -23.7 50.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.962 HG21 ' NE1' ' B' ' 643' ' ' TRP . 44.5 t -80.15 -44.6 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.505 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.92 -46.61 52.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.609 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.71 -37.4 86.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 68.4 mttt -65.74 -32.38 73.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.24 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.829 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 67.3 t-105 -72.28 -57.51 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.027 ' O ' HG22 ' B' ' 663' ' ' THR . 12.5 t70 -62.3 -30.94 71.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.609 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -52.64 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.43 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 73.0 p -51.31 -24.69 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.829 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.97 -83.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.027 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.74 -26.3 0.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 110.367 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.535 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.9 tp10 -64.74 -49.94 68.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.913 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -78.08 -27.93 48.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -69.73 -50.83 39.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.408 ' CG ' ' O ' ' B' ' 663' ' ' THR . 18.1 m120 -60.56 -53.15 60.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.662 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -49.61 -44.92 47.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 -180.0 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.913 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -60.72 -39.48 88.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.8 mt-30 -63.24 -50.64 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 110.323 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 671' ' ' ASN . . . . . 0.43 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 10.1 t30 -72.46 -25.55 61.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.595 ' HA ' ' HB1' ' A' ' 53' ' ' ALA . 1.2 tm? -76.47 -42.33 44.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.714 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -83.02 -17.83 41.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.3 mmt85 -71.35 -27.53 63.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.826 HG21 ' CB ' ' A' ' 49' ' ' ALA . 51.7 m -103.95 -10.64 17.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.836 HG21 HG13 ' B' ' 618' ' ' ILE . 10.9 mt -95.22 -55.11 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.772 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 29.3 t -47.15 -31.25 3.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.499 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -66.32 -22.45 66.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.86 -30.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -41.0 -84.08 0.01 OUTLIER Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.509 1.13 . . . . 0.0 110.995 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -121.5 -10.72 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 0.753 . . . . 0.0 110.316 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.499 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -99.23 22.23 10.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.463 ' SD ' HD11 ' B' ' 611' ' ' ILE . 2.4 ttp -58.69 -25.3 62.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 110.981 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -102.68 -52.52 3.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.406 ' O ' ' HB1' ' B' ' 682' ' ' ALA . 55.9 m -140.77 -95.42 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.996 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.477 ' HB ' ' CE2' ' B' ' 694' ' ' PHE . 14.6 t -172.25 130.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 169.43 111.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.12 -13.58 59.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -95.98 -65.04 1.0 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.342 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.419 HG22 ' CG ' ' B' ' 693' ' ' MET . 2.0 p -174.57 134.13 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 95.3 m -119.49 -40.37 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 110.433 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -46.53 -48.69 16.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.46 1.1 . . . . 0.0 111.033 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.419 ' CG ' HG22 ' B' ' 690' ' ' VAL . 0.0 OUTLIER -66.57 -24.4 66.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 111.015 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.477 ' CE2' ' HB ' ' B' ' 686' ' ' THR . 0.1 OUTLIER -89.0 126.61 35.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.991 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 53.5 mt-10 -129.34 -60.01 1.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.318 179.95 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 1.3 ptt? -94.0 74.96 4.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 ttpm? -94.32 -57.33 2.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.426 1.079 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.903 HG22 ' HB1' ' B' ' 641' ' ' ALA . 62.4 p -94.81 -4.13 47.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 110.449 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.4 OUTLIER -39.55 140.86 0.44 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.8 -32.74 74.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.973 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.78 -45.63 93.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.402 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -73.15 -46.06 53.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.402 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.849 ' HB3' HG21 ' A' ' 80' ' ' VAL . 13.5 mt -56.67 -43.15 80.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.542 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -68.66 -48.08 64.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -31.36 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.471 ' HG2' ' CD ' ' B' ' 638' ' ' LYS . 2.1 mp0 -92.29 -45.22 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.787 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -59.85 -51.55 69.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.76 -30.52 14.71 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.449 1.093 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -84.99 -28.57 25.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.585 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.9 t80 -72.18 -52.82 14.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 111.031 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -39.13 -38.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.145 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.42 -39.2 85.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.877 HD13 ' HG3' ' B' ' 631' ' ' GLU . 50.0 mt -65.1 -55.11 22.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.468 ' O ' HD21 ' A' ' 68' ' ' LEU . 2.9 m -53.67 -45.47 70.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -53.06 48.27 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 31.2 m-20 -60.36 -33.51 72.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 0.748 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.666 HD11 HD22 ' B' ' 629' ' ' LEU . 4.1 mt -60.58 -44.81 95.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.882 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.9 OUTLIER -68.98 -42.21 76.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.519 HG22 HE21 ' A' ' 27' ' ' GLN . 1.1 m -52.2 -55.33 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 -179.945 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.519 HE21 HG22 ' A' ' 26' ' ' THR . 17.5 mm-40 -59.68 -43.61 93.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.089 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.593 HG21 ' HE2' ' A' ' 65' ' ' LYS . 30.0 mt -58.15 -40.09 75.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -68.23 -40.81 81.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.435 ' O ' ' HB ' ' A' ' 34' ' ' THR . 18.6 mm-40 -54.25 -48.81 70.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.939 HG21 HD21 ' B' ' 669' ' ' LEU . 28.5 t -63.68 -56.78 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -48.91 -35.94 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.277 -179.945 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.66 -55.82 4.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.003 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.485 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.85 -40.68 69.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.384 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.609 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.81 -19.58 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.98 -54.27 36.48 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.4 m -62.41 -17.19 58.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 109.965 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.792 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -85.36 -70.07 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.34 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.508 ' OE1' HG11 ' A' ' 54' ' ' VAL . 1.1 pt20 -53.19 -22.41 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.292 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.449 ' C ' ' CG ' ' A' ' 41' ' ' GLN . . . -88.11 -0.37 83.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.501 1.126 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.818 ' OE1' HG21 ' B' ' 611' ' ' ILE . 9.7 mt-30 -154.8 114.87 3.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 71.3 m95 -163.17 -175.14 4.15 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.413 ' C ' ' CD ' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -166.58 140.32 4.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.4 -111.0 3.54 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -109.41 -17.29 13.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 0.797 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -48.98 -34.23 12.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.587 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -73.4 -67.09 1.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.9 p -53.26 -27.53 22.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 0.0 110.415 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.732 ' C ' HG21 ' B' ' 675' ' ' THR . . . -69.47 -53.66 18.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.884 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -75.66 -57.3 3.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.5 OUTLIER -37.97 -49.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.356 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -63.84 -49.08 74.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -56.14 -30.09 61.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.964 HG12 ' OE1' ' A' ' 58' ' ' GLN . 6.6 t -73.33 -53.3 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.8 t -49.68 -54.73 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.4 ttm180 -56.27 -51.54 67.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.471 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.1 t80 -56.54 -44.81 81.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.964 ' OE1' HG12 ' A' ' 54' ' ' VAL . 20.8 mt-30 -54.83 -57.56 11.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -52.36 -32.82 40.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.544 ' C ' HD23 ' B' ' 665' ' ' LEU . . . -73.01 -35.16 66.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.842 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.87 -34.14 69.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 11.6 m-80 -69.44 -53.59 18.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.537 ' HB3' HG22 ' B' ' 661' ' ' THR . 14.6 mtpt -49.37 -42.86 43.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.451 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -71.0 -44.23 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.96 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.726 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -52.89 -32.58 45.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.38 -57.11 4.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.458 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 0.1 OUTLIER -56.52 -24.07 43.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 110.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.882 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.6 tp -71.59 -60.96 1.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.28 -50.83 72.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.3 pt-20 -48.51 -46.42 38.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.508 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 89.7 mt -72.57 -52.15 24.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.959 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.411 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -54.11 -26.61 28.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.4 -28.64 17.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.387 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.0 m-80 -55.77 -28.69 57.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.787 HG21 ' HB2' ' A' ' 14' ' ' ALA . 11.2 mm -71.65 -41.61 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.075 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.46 ' NH2' ' O ' ' A' ' 80' ' ' VAL . 5.2 mmp_? -60.2 -25.72 65.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -80.55 -27.06 37.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.283 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.439 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.07 -20.73 65.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.0 16.45 12.54 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.849 HG21 ' HB3' ' A' ' 10' ' ' LEU . 3.9 t -91.42 90.18 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.307 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -143.6 11.25 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.299 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.614 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 16.0 p90 -151.73 82.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 179.919 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.479 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -142.48 -62.97 0.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 179.997 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.6 ttt180 -90.46 -27.79 19.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 85' ' ' ALA . . . . . 0.444 ' HB1' ' CG ' ' A' ' 88' ' ' GLU . . . -107.91 58.69 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -76.55 -28.97 56.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -100.83 10.0 41.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.444 ' CG ' ' HB1' ' A' ' 85' ' ' ALA . 2.7 tm-20 -44.05 -53.77 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.723 ' O ' ' HB3' ' A' ' 92' ' ' ALA . 0.0 OUTLIER -36.81 -56.82 0.83 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.311 179.979 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 24.7 tt0 -59.26 -60.05 4.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.296 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -51.76 -22.59 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.952 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.723 ' HB3' ' O ' ' A' ' 89' ' ' GLN . . . -63.63 -72.04 0.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 179.95 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.659 ' O ' HD12 ' A' ' 93' ' ' LEU . 0.8 OUTLIER -75.8 60.91 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 92.7 p -111.42 -52.96 2.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.031 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 2.5 m -52.31 -51.16 60.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.018 179.981 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.15 -48.08 83.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -54.27 96.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 127.6 -171.71 18.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 38.5 m-85 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 179.962 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.49 0.186 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 4.4 m -40.49 -47.52 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.415 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -133.76 110.95 10.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -48.97 -47.87 43.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.953 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 12.3 mt-30 -39.31 -51.4 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.55 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 26.1 p-90 -145.19 93.8 2.43 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.749 ' O ' HG22 ' B' ' 611' ' ' ILE . 23.3 m-20 -57.82 99.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.481 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 10.0 t80 -53.57 -52.73 58.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.59 -6.97 40.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -92.04 -45.09 3.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 -179.935 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.818 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -87.38 -21.63 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 109.291 179.99 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.481 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 1.1 tt0 -69.94 -40.99 75.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 110.3 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.65 -23.5 27.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.484 ' O ' HG21 ' A' ' 34' ' ' THR . . . -46.97 -52.96 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.846 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.7 -50.91 69.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.42 -29.62 49.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 110.036 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.476 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.31 -34.52 65.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 179.946 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.906 HG13 HG21 ' B' ' 676' ' ' ILE . 38.7 mm -65.7 -44.08 93.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -55.0 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.68 -32.98 47.94 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.034 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.64 ' HB3' HG23 ' A' ' 31' ' ' VAL . 25.6 m-20 -76.3 -30.32 57.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 0.738 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.888 HG23 ' O ' ' B' ' 618' ' ' ILE . 39.3 t -67.23 -56.03 15.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 81.4 p -58.26 -38.16 76.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.481 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 46.2 m -51.03 -51.95 47.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.993 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.586 HG13 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -69.28 -29.87 43.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -58.26 -50.41 73.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.628 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 627' ' ' SER . . . . . 0.487 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.1 m -80.07 -46.51 16.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.024 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.587 HD23 HG23 ' A' ' 20' ' ' ILE . 2.0 mt -42.04 -50.03 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.951 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.666 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -59.23 -39.19 81.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 630' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' B' ' 627' ' ' SER . 15.9 t70 -66.16 -50.14 64.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 631' ' ' GLU . . . . . 0.877 ' HG3' HD13 ' A' ' 20' ' ' ILE . 0.3 OUTLIER -61.5 -34.01 74.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 -179.983 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.74 -39.53 39.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.8 tptt -57.31 -32.27 66.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 0.75 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.489 ' O ' HG23 ' B' ' 637' ' ' THR . 33.3 mm-40 -69.95 -17.96 63.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.812 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -93.37 -30.2 15.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -52.15 -37.07 53.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.508 ' O ' ' HB3' ' B' ' 640' ' ' ALA . 0.3 OUTLIER -70.15 -65.19 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.402 -179.989 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.56 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -52.05 -28.74 18.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.977 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.812 HD22 ' O ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -89.02 -21.04 23.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 -179.976 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.797 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.7 -36.91 11.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.903 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -59.67 -30.44 68.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.779 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -60.53 -17.65 47.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.936 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.0 m-90 -93.41 -38.46 11.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 0.0 108.029 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.87 65.14 0.06 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.442 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 81.97 140.79 3.38 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.73 159.81 33.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 0.759 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 66.09 6.23 31.09 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 648' ' ' SER . . . . . 0.461 ' O ' ' N ' ' B' ' 652' ' ' GLN . 27.6 p -75.93 145.97 40.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 72.6 tt0 -49.23 -46.82 46.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.31 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.32 -61.49 2.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.797 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 9.0 t80 -59.88 -29.55 68.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.4 mt-30 -59.92 -54.83 41.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.13 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.23 -22.61 44.37 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.936 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.9 t -81.46 -43.06 20.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 0.779 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.594 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -56.05 -50.59 70.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.492 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 8.8 pt20 -63.81 -39.07 93.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.4 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 20.1 mtmt -65.75 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.747 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 30.8 t-105 -70.44 -54.6 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.057 ' O ' HG22 ' B' ' 663' ' ' THR . 29.1 t0 -64.39 -34.78 78.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.492 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.42 -85.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.537 HG22 ' HB3' ' A' ' 63' ' ' LYS . 81.6 p -50.3 -27.09 5.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.435 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.747 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -57.66 -83.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.057 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.29 -26.13 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.392 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.525 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.5 tp10 -65.13 -49.92 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.934 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.17 -24.95 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -72.69 -57.39 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.4 p30 -56.28 -41.77 76.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.495 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.03 -44.15 97.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.939 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -61.49 -35.39 77.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.312 179.931 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.3 mt-30 -65.33 -50.53 65.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 19.2 t30 -73.56 -25.76 60.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.873 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.6 tm? -72.66 -40.97 65.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.74 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.67 -27.67 37.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.484 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.4 mmt180 -67.05 -26.65 66.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.732 HG21 ' C ' ' A' ' 49' ' ' ALA . 2.7 m -102.58 -10.93 18.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.385 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.906 HG21 HG13 ' B' ' 618' ' ' ILE . 7.9 mt -99.25 -52.16 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.846 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 25.1 t -46.2 -29.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.592 ' OE1' ' CD2' ' B' ' 694' ' ' PHE . 16.5 pt-20 -61.68 -21.86 64.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.502 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -43.18 -56.15 3.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.535 ' HA2' ' HB2' ' B' ' 684' ' ' ALA . . . -95.36 -7.16 59.5 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.431 ' CB ' ' HA ' ' B' ' 678' ' ' GLU . 0.3 OUTLIER -90.41 -68.87 0.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 0.744 . . . . 0.0 110.318 179.981 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.845 ' HB2' HG22 ' B' ' 690' ' ' VAL . . . -95.73 -64.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.435 ' CB ' ' HA ' ' B' ' 679' ' ' ALA . 1.7 ttp -39.75 -28.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 111.004 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.535 ' HB2' ' HA2' ' B' ' 680' ' ' GLY . . . -92.78 -43.57 8.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.436 ' N ' ' O ' ' B' ' 682' ' ' ALA . 26.7 m -68.28 -91.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.02 179.953 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -168.65 147.75 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -70.81 135.16 47.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.319 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 99.48 9.47 50.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 62.7 t30 -95.35 -64.15 1.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 0.738 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.845 HG22 ' HB2' ' B' ' 682' ' ' ALA . 15.8 m -100.39 104.42 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 13.7 p -111.4 -13.87 13.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.41 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -77.68 -27.45 58.92 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.979 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.95 -63.15 1.43 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.592 ' CD2' ' OE1' ' B' ' 678' ' ' GLU . 20.6 p90 -119.61 135.02 54.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 111.01 -179.971 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.986 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.56 -61.69 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.486 ' O ' ' CG ' ' A' ' 3' ' ' MET . 0.0 OUTLIER -110.55 70.89 0.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.006 179.971 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.757 ' HG3' HG23 ' A' ' 5' ' ' THR . 0.8 OUTLIER -89.79 -39.53 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.972 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 5' ' ' THR . . . . . 1.082 HG22 ' HB1' ' B' ' 641' ' ' ALA . 50.1 p -118.65 -7.75 10.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.4 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.801 ' O ' HG22 ' A' ' 9' ' ' THR . 0.3 OUTLIER -39.89 135.03 1.35 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.966 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.608 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -54.0 -20.78 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.143 . . . . 0.0 109.329 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.432 ' HA ' ' CB ' ' A' ' 83' ' ' SER . . . -72.96 -45.73 56.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.801 HG22 ' O ' ' A' ' 6' ' ' ASP . 14.4 t -70.62 -30.8 67.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.396 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.815 HD13 HG23 ' A' ' 75' ' ' ILE . 14.9 mt -74.55 -56.83 4.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.32 -26.89 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.427 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.6 -38.11 80.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 33.1 mm-40 -98.03 -48.84 4.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.264 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -51.72 -52.99 44.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.22 -30.11 7.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 179.953 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -85.74 -34.79 21.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.615 ' HA ' HD12 ' A' ' 20' ' ' ILE . 76.5 t80 -62.96 -53.74 49.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.15 . . . . 0.0 111.025 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.5 mt-10 -37.68 -30.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -72.6 -45.88 56.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.615 HD12 ' HA ' ' A' ' 17' ' ' PHE . 12.1 mt -64.06 -45.0 97.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.673 ' O ' HD21 ' A' ' 68' ' ' LEU . 0.4 OUTLIER -61.89 -54.83 36.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.994 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.79 -52.51 48.1 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.452 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 11.1 t0 -57.46 -43.38 83.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 0.768 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.72 HD23 HG13 ' B' ' 625' ' ' ILE . 3.7 mt -51.19 -45.76 61.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -70.39 -31.75 69.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.444 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 4.5 m -64.07 -56.84 12.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 110.37 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.574 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -55.29 -49.18 72.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.98 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.529 HG21 ' HE3' ' A' ' 65' ' ' LYS . 1.4 mt -52.63 -47.27 49.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -58.69 -40.85 84.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.272 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.428 ' HG2' ' O ' ' A' ' 26' ' ' THR . 36.9 mm-40 -56.44 -49.67 73.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.291 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.846 HG21 HD21 ' B' ' 669' ' ' LEU . 23.5 t -63.99 -56.97 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.406 ' HG2' ' OE1' ' A' ' 58' ' ' GLN . 8.1 mt-10 -47.76 -38.1 14.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.946 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -77.41 -55.87 5.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.621 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.88 -42.93 69.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.363 -179.952 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -52.07 -27.85 15.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.05 -35.3 59.21 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.471 1.107 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.486 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.4 OUTLIER -83.15 -10.02 58.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 0.795 . . . . 0.0 109.987 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.816 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -93.17 -61.74 1.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.459 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.4 OUTLIER -50.21 -31.59 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.312 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.19 -3.31 88.95 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.502 1.127 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.568 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -132.92 98.31 4.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.57 0.806 . . . . 0.0 110.34 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.568 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 69.7 m95 -162.2 159.58 26.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 108.0 -179.954 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -132.18 60.88 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.283 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . 71.84 151.9 1.23 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.426 1.079 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 64.68 -78.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 44' ' ' GLY . . . -50.86 -32.99 22.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -66.59 -68.98 1.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.485 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 41.1 p -53.59 -29.36 37.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 110.431 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.628 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -67.96 -49.38 62.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 1.012 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.03 -59.19 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.945 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.491 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -41.41 -40.24 1.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.491 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -74.28 -45.96 44.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.509 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -60.58 -28.36 68.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 1.012 HG23 ' O ' ' A' ' 50' ' ' ALA . 5.8 t -73.99 -43.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.45 HG23 ' O ' ' A' ' 51' ' ' GLN . 34.9 t -58.52 -54.8 28.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -55.2 -51.89 65.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.458 ' HE1' HD11 ' B' ' 665' ' ' LEU . 1.7 t80 -60.44 -43.03 97.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.981 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.449 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -57.35 -57.03 14.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.274 -179.939 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -56.18 -27.45 54.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.453 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -80.2 -28.6 38.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.805 ' HB1' ' HE3' ' A' ' 65' ' ' LYS . . . -55.71 -49.59 72.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.598 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 1.6 m120 -58.53 -48.31 81.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.414 ' HB3' ' CG2' ' B' ' 661' ' ' THR . 12.2 mtpp -49.85 -41.94 46.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.413 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.6 OUTLIER -72.01 -48.69 42.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.805 ' HE3' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -54.9 -30.96 59.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -71.68 -54.9 8.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.491 ' OE2' HG21 ' B' ' 661' ' ' THR . 0.1 OUTLIER -63.53 -20.56 65.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -180.0 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.673 HD21 ' O ' ' A' ' 21' ' ' SER . 2.6 tp -71.35 -59.94 2.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.526 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.0 t0 -61.74 -50.67 71.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.551 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 0.9 OUTLIER -48.43 -49.5 34.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.589 HG23 ' CH2' ' B' ' 643' ' ' TRP . 92.4 mt -70.36 -53.13 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.3 p -55.68 -24.56 34.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.031 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.7 m -92.79 -30.13 15.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.425 ' CG ' ' NE1' ' B' ' 643' ' ' TRP . 0.2 OUTLIER -49.34 -55.28 13.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.948 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.815 HG23 HD13 ' A' ' 10' ' ' LEU . 1.7 mp -63.06 -44.78 99.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -50.94 -32.59 21.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.963 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -83.22 -17.38 42.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.496 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.66 -26.37 68.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.51 19.49 7.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.707 HG21 HG22 ' A' ' 75' ' ' ILE . 2.6 t -78.0 90.82 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -136.5 8.9 3.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.105 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.445 ' CE1' ' HB3' ' A' ' 7' ' ' ALA . 1.0 OUTLIER -164.56 148.54 9.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 110.983 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.432 ' CB ' ' HA ' ' A' ' 8' ' ' ALA . 45.3 p -132.89 -61.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.023 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.52 -82.77 0.2 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.77 -73.41 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.267 -179.951 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -137.11 44.27 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 86' ' ' ASP . 11.5 tm-20 -35.89 -61.23 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.4 tm-20 -48.19 -44.63 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.292 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 86' ' ' ASP . 0.1 OUTLIER -87.71 25.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 -179.967 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.42 ' C ' ' O ' ' A' ' 89' ' ' GLN . 0.0 OUTLIER -37.55 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.55 -82.31 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.578 ' HB1' ' OE1' ' A' ' 96' ' ' GLN . . . -129.9 32.7 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 3.2 mp -98.65 54.07 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.9 t -126.19 -67.61 0.86 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 25.9 t -97.95 -26.34 14.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -179.967 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 96' ' ' GLN . . . . . 0.578 ' OE1' ' HB1' ' A' ' 92' ' ' ALA . 0.4 OUTLIER -63.67 -55.22 25.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.952 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 11.2 tmm? -52.62 127.5 23.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 153.26 -115.48 0.68 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.551 1.157 . . . . 0.0 110.999 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 20.6 t80 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.496 0.762 . . . . 0.0 110.98 -179.984 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.7 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.526 0.203 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 53.1 m -41.14 -35.76 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 110.364 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 13.7 mt-10 -150.42 115.81 5.44 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.318 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 604' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' B' ' 605' ' ' GLN . 0.0 OUTLIER -73.28 -7.72 52.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.995 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 605' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' B' ' 604' ' ' GLN . 32.1 mm-40 -38.44 -47.72 1.29 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.269 -179.971 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.795 ' CZ2' ' CZ ' ' B' ' 608' ' ' PHE . 28.0 p-90 -145.83 86.05 1.71 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 108.02 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.55 ' O ' HG22 ' B' ' 611' ' ' ILE . 1.6 p30 -55.06 123.06 12.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.795 ' CZ ' ' CZ2' ' B' ' 606' ' ' TRP . 12.0 m-85 -61.61 -48.33 81.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -72.76 -5.14 35.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.471 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -86.83 -56.04 2.29 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.5 1.125 . . . . 0.0 110.999 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.55 HG22 ' O ' ' B' ' 607' ' ' ASN . 0.0 OUTLIER -80.15 -21.31 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 0.0 109.249 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.4 tt0 -64.42 -51.5 62.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.345 179.975 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.34 -16.89 41.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.471 ' HB2' ' O ' ' B' ' 610' ' ' GLY . . . -47.12 -51.09 18.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.877 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -58.29 -48.12 81.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.92 -29.71 21.26 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.508 1.13 . . . . 0.0 109.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.561 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -75.84 -34.15 60.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.983 HG13 HG21 ' B' ' 676' ' ' ILE . 37.0 mm -66.31 -47.57 83.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 619' ' ' GLN . . . . . 0.4 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -53.0 -67.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.16 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.15 -32.07 20.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.576 ' HB3' HG23 ' A' ' 31' ' ' VAL . 20.1 m-20 -77.12 -30.49 55.25 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.886 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.0 t -66.35 -55.61 17.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 40.7 p -63.76 -33.79 76.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.989 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 25.6 m -54.21 -42.38 69.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 109.953 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.72 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.89 -40.14 59.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.9 t-160 -56.41 -48.41 77.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.624 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -74.99 -42.92 56.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.478 ' HB2' ' O ' ' B' ' 624' ' ' SER . 5.2 mt -50.7 -54.1 25.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.689 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -58.63 -32.58 69.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.985 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -64.74 -37.79 88.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -75.55 -38.35 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.278 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.404 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.33 -40.51 48.62 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.956 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.671 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.3 OUTLIER -50.1 -34.62 22.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.296 179.966 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.5 ' HG3' ' CD ' ' B' ' 638' ' ' LYS . 2.0 tt0 -69.91 -34.62 73.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.623 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -76.02 -19.88 58.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.039 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.59 -52.43 63.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.4 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -72.14 -27.78 62.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 0.0 110.371 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.5 ' CD ' ' HG3' ' B' ' 634' ' ' GLN . 22.4 mtpp -80.85 -24.32 38.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.623 HD12 ' HB3' ' B' ' 635' ' ' SER . 10.7 mt -98.17 -11.81 22.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.731 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.55 -37.43 7.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 1.082 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -58.5 -30.69 67.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.618 ' HB1' ' HA ' ' A' ' 75' ' ' ILE . . . -63.1 -19.53 64.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.951 ' NE1' HG21 ' B' ' 654' ' ' VAL . 14.6 m-90 -91.7 -38.52 12.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 107.961 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.79 66.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 82.65 139.1 3.21 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.445 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -70.61 156.84 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.981 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 64.68 8.69 34.63 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.001 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 648' ' ' SER . . . . . 0.468 ' O ' ' N ' ' B' ' 652' ' ' GLN . 52.5 p -75.58 147.98 39.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 0.782 . . . . 0.0 110.0 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -49.78 -45.78 50.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -57.89 -61.71 2.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.731 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 10.3 t80 -58.98 -30.67 68.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.468 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.7 mt-30 -58.67 -53.68 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.84 -24.73 50.41 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.504 1.128 . . . . 0.0 110.963 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.951 HG21 ' NE1' ' B' ' 643' ' ' TRP . 48.6 t -80.41 -47.36 21.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.555 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.9 OUTLIER -50.06 -49.95 49.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.47 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 7.2 pt20 -66.39 -35.5 80.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.5 mtmt -66.75 -28.46 68.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.806 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 60.1 t-105 -75.24 -55.58 5.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.556 1.16 . . . . 0.0 108.016 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.022 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -62.47 -30.84 71.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.48 -89.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.491 HG21 ' OE2' ' A' ' 67' ' ' GLU . 46.6 p -50.34 -24.88 3.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.393 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.806 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.4 -84.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.022 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -26.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.423 179.982 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.462 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 9.8 tp10 -65.76 -49.87 66.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.253 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.853 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.7 tm? -79.09 -26.51 42.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -71.86 -56.71 5.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.477 ' CG ' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -58.67 -42.71 89.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.477 ' N ' ' CG ' ' B' ' 667' ' ' ASN . . . -58.74 -43.75 90.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.852 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -61.29 -40.16 93.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 109.346 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -62.74 -52.32 63.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -70.84 -25.81 63.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.75 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.0 OUTLIER -75.94 -43.41 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.687 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -80.7 -16.66 53.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.4 OUTLIER -70.62 -26.83 63.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.628 HG21 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -105.6 -11.51 16.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.391 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.983 HG21 HG13 ' B' ' 618' ' ' ILE . 10.1 mt -94.86 -53.11 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.877 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 96.6 p -43.81 -30.81 0.71 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.99 -34.82 78.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.972 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -43.17 -28.76 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -42.2 -83.93 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.979 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.435 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.7 pt20 -119.89 -36.87 3.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.77 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.476 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -44.75 -71.94 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.33 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.7 -32.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -80.55 -46.43 15.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.476 ' N ' ' O ' ' B' ' 682' ' ' ALA . 54.1 m -37.34 -86.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.06 179.961 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -166.37 155.03 10.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.455 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -68.41 142.94 55.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.72 -5.79 73.48 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.517 1.135 . . . . 0.0 111.017 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.584 ' O ' ' CZ ' ' B' ' 694' ' ' PHE . 0.1 OUTLIER -102.89 5.93 38.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.451 0.736 . . . . 0.0 109.269 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.728 HG12 ' H ' ' B' ' 691' ' ' THR . 1.7 t -78.51 -173.55 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 0.0 109.346 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.728 ' H ' HG12 ' B' ' 690' ' ' VAL . 1.2 m -39.71 -43.42 1.39 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 110.375 -179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -40.09 -31.73 0.34 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.539 1.149 . . . . 0.0 111.033 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -95.5 -63.6 1.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 0.773 . . . . 0.0 111.006 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.584 ' CZ ' ' O ' ' B' ' 689' ' ' ASN . 22.4 m-85 -41.04 109.34 0.11 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 111.032 -179.997 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.983 . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -132.11 -44.63 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.526 1.141 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 27.8 mmt -70.95 67.8 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 -179.982 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.91 -26.64 14.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.806 HG22 ' HB1' ' B' ' 641' ' ' ALA . 66.2 p -110.33 -10.31 14.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.396 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.722 ' O ' HG22 ' A' ' 9' ' ' THR . 0.2 OUTLIER -40.67 150.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.28 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.804 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -68.56 -27.31 65.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.21 -44.29 63.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.722 HG22 ' O ' ' A' ' 6' ' ' ASP . 14.5 t -69.36 -31.72 70.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.415 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.794 HD13 HG23 ' A' ' 75' ' ' ILE . 15.6 mt -73.11 -56.48 5.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.473 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -54.19 -27.63 35.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.422 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.21 -34.88 77.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.335 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 63.4 mm-40 -99.43 -45.71 5.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.3 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.77 -46.99 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.64 -28.58 7.0 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.134 . . . . 0.0 110.978 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -85.64 -31.29 22.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.771 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.688 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.5 t80 -72.94 -55.14 7.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 111.029 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -38.07 -37.51 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.265 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.3 ttt180 -65.96 -44.14 85.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.688 HD12 ' HA ' ' A' ' 17' ' ' PHE . 17.5 mt -63.22 -48.0 89.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.542 ' HB3' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.95 -51.67 69.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.05 -52.23 50.5 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.84 -32.49 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.754 . . . . 0.0 109.33 179.938 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.66 HD23 HG13 ' B' ' 625' ' ' ILE . 3.2 mt -61.12 -41.25 96.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.5 ' CE ' ' HG3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -74.41 -38.06 63.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -58.9 -44.61 91.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.498 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 57.2 mm-40 -68.95 -44.87 72.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 43.1 mt -56.16 -57.11 9.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -55.89 -39.59 71.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -54.47 -47.64 72.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.873 HG13 HD12 ' B' ' 618' ' ' ILE . 30.1 t -66.41 -55.17 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.455 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 13.3 mt-10 -45.46 -44.31 12.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.34 -54.58 9.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.04 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.615 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.63 -42.71 68.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.366 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.431 ' HB1' ' OE1' ' A' ' 39' ' ' GLN . . . -53.72 -29.79 40.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.27 -48.67 32.77 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.412 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 1.4 m -67.23 -23.28 65.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 0.0 109.987 -179.97 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.63 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -78.66 -64.5 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.972 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.444 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.9 OUTLIER -51.28 -21.97 2.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.406 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -89.75 -11.68 63.43 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.429 1.08 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.525 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -128.72 100.18 5.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 0.782 . . . . 0.0 110.342 179.939 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.597 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 51.7 m95 -158.7 177.96 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 108.031 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.443 ' CD ' ' O ' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -128.3 24.84 5.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' GLY . . . 107.07 -92.56 0.78 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -43.15 -67.74 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 0.0 109.326 -179.974 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -52.11 -27.76 15.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.597 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.28 -65.53 2.32 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.493 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 6.9 p -52.06 -28.37 17.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 110.435 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.613 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -71.32 -52.45 18.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.784 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -74.52 -60.82 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.2 OUTLIER -40.38 -42.6 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.256 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -71.9 -42.88 66.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.575 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -57.47 -59.56 4.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.784 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.48 -37.44 38.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.976 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.1 t -57.64 -54.39 32.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.404 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -63.01 -49.77 73.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 110.321 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.696 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -56.57 -38.43 71.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.983 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.446 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 3.0 mm-40 -60.67 -55.77 29.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.456 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 23.3 mm-40 -54.33 -31.06 53.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 110.262 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.499 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -77.79 -30.34 51.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.732 ' HB1' ' HE3' ' A' ' 65' ' ' LYS . . . -55.94 -38.07 69.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.639 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -66.14 -44.02 85.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.289 179.976 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.6 mmmt -60.81 -33.63 73.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.427 ' HA ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -76.31 -40.99 50.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.283 -179.966 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.732 ' HE3' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -59.23 -47.45 85.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -55.76 22.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.654 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -56.82 -27.3 59.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.325 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.542 HD22 ' HB3' ' A' ' 21' ' ' SER . 6.7 mt -73.78 -54.86 7.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.539 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -64.24 -48.7 74.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.947 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -49.48 -46.49 48.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.654 HD12 ' HG2' ' A' ' 67' ' ' GLU . 14.8 mt -73.65 -54.7 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.4 p -57.06 -19.02 16.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 69' ' ' ASP . 20.1 m -92.4 -33.66 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.375 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -48.43 -54.54 13.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.794 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -59.1 -46.7 91.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.28 -42.25 63.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.65 -16.45 57.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.598 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.51 -24.67 67.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.66 18.48 6.07 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.804 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 3.8 t -88.44 88.97 3.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.492 0.76 . . . . 0.0 109.245 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 15.9 pt20 -134.28 3.89 3.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.555 ' CE1' ' HB3' ' A' ' 7' ' ' ALA . 7.7 p90 -149.02 118.87 7.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.473 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 17.8 p -139.3 11.69 2.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.025 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 5.4 mtt85 -55.74 -17.2 5.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 -179.987 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -88.19 53.83 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -119.77 41.65 3.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.98 -33.62 8.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -62.19 -41.74 98.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.478 ' HB3' ' HB3' ' A' ' 92' ' ' ALA . 1.2 mp0 -90.56 24.28 2.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.317 179.94 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -54.95 -22.81 16.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.264 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 91' ' ' GLN . . . . . 0.435 ' C ' HD13 ' A' ' 93' ' ' LEU . 1.5 pp0? -98.99 6.7 46.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.478 ' HB3' ' HB3' ' A' ' 89' ' ' GLN . . . -94.3 35.14 1.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.694 HD13 ' H ' ' A' ' 93' ' ' LEU . 0.0 OUTLIER -72.25 59.03 0.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.12 20.42 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 110.02 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 6.9 t -88.64 -44.49 10.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.989 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.51 -54.08 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.079 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 9.1 tpt -45.22 117.09 1.27 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 179.997 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -150.39 -163.03 10.95 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.503 1.127 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.508 0.77 . . . . 0.0 110.955 -179.95 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.523 0.201 . . . . 0.0 110.945 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 78.5 m -40.73 -48.39 2.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.4 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -130.07 112.08 13.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.61 -39.08 79.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.103 . . . . 0.0 110.262 -179.945 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.2 mt-30 -38.27 -49.7 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.522 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 31.6 p-90 -171.76 94.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 107.989 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 12.5 t30 -60.04 87.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.495 ' CG ' ' N ' ' B' ' 609' ' ' ALA . 9.2 p90 -54.27 -39.05 66.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 609' ' ' ALA . . . . . 0.495 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -61.89 -18.1 59.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -92.81 -62.9 1.11 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.454 1.096 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.481 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.1 -21.45 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 0.734 . . . . 0.0 109.281 -179.998 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.84 -49.1 77.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.76 -19.25 31.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.48 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.59 -51.9 11.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.644 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -56.88 -51.06 70.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -29.6 53.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.566 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -73.75 -36.1 65.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.923 HG13 HG21 ' B' ' 676' ' ' ILE . 29.8 mm -64.34 -50.39 76.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -49.56 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.98 -32.04 26.33 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 111.023 179.939 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.566 ' ND2' ' O ' ' B' ' 617' ' ' ALA . 19.1 m-80 -75.7 -31.87 59.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 0.802 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.888 HG22 HD22 ' B' ' 669' ' ' LEU . 46.6 t -65.79 -56.29 15.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 50.4 p -63.62 -34.72 78.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.438 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.504 ' O ' HD12 ' B' ' 628' ' ' LEU . 14.7 m -53.22 -41.86 65.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.0 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.66 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -74.92 -38.85 44.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -56.71 -52.27 65.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.588 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 627' ' ' SER . . . . . 0.4 ' O ' ' HB3' ' B' ' 630' ' ' ASP . 0.9 OUTLIER -72.95 -40.41 65.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.962 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.504 HD12 ' O ' ' B' ' 624' ' ' SER . 8.6 mt -51.86 -50.89 60.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.708 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -62.42 -36.2 81.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 630' ' ' ASP . . . . . 0.4 ' HB3' ' O ' ' B' ' 627' ' ' SER . 12.1 t0 -63.26 -33.34 75.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -76.76 -41.53 44.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.482 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -73.18 -38.43 54.42 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.666 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.2 OUTLIER -51.41 -33.8 31.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 0.76 . . . . 0.0 109.337 -179.967 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.404 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 9.4 mm-40 -71.57 -27.62 63.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.647 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -80.94 -33.6 33.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.968 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -43.75 -40.05 4.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.409 HG23 ' H ' ' B' ' 637' ' ' THR . 0.7 OUTLIER -74.36 -36.25 63.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.387 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' B' ' 635' ' ' SER . 12.9 mtmt -71.58 -29.95 65.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.647 HD22 ' O ' ' B' ' 635' ' ' SER . 2.3 mm? -90.94 -19.05 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.594 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.0 -37.43 9.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.806 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -59.05 -28.81 66.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.517 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -64.14 -29.45 70.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.966 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.8 m-90 -80.74 -38.57 28.48 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.34 47.88 0.07 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.478 1.112 . . . . 0.0 111.011 -179.954 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 112.91 161.32 14.9 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.523 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -106.39 69.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 0.747 . . . . 0.0 110.021 179.975 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . 168.97 -28.85 0.15 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -53.36 150.34 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.064 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 -50.17 -39.74 44.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.271 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -49.08 -74.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.451 1.095 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.594 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.3 t80 -50.97 -35.73 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 2.4 mt-30 -57.29 -53.83 53.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.4 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -56.0 -24.39 42.52 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.966 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.6 t -80.16 -45.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.49 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.57 -44.84 47.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.692 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -67.48 -34.64 77.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.4 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 84.3 mttt -68.07 -35.8 78.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.825 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.4 t-105 -70.1 -54.97 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 108.047 179.954 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 0.995 ' O ' HG22 ' B' ' 663' ' ' THR . 26.8 t70 -64.73 -30.94 71.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.692 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.76 -87.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.35 179.968 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.427 HG23 ' H ' ' B' ' 661' ' ' THR . 43.9 p -50.87 -24.24 3.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.403 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.825 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.49 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 663' ' ' THR . . . . . 0.995 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.02 -28.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 110.384 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.499 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 13.7 tp10 -62.71 -50.4 71.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.884 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.23 -30.64 48.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.233 -179.951 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -66.15 -49.23 68.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.486 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.4 m-20 -61.93 -52.96 61.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.696 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -50.5 -44.12 55.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.067 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.888 HD22 HG22 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -60.19 -39.5 86.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -63.74 -51.79 63.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -71.22 -25.74 62.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.631 ' C ' HD13 ' B' ' 672' ' ' LEU . 0.9 OUTLIER -75.94 -41.53 51.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.736 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -83.35 -16.71 45.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 12.6 mmm-85 -70.63 -28.67 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.613 HG21 ' HB3' ' A' ' 49' ' ' ALA . 91.4 m -103.65 -10.82 18.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.923 HG21 HG13 ' B' ' 618' ' ' ILE . 11.5 mt -95.82 -53.75 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.566 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 15.5 t -45.09 -30.96 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.988 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.24 -27.59 69.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.988 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.644 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.11 -28.53 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.44 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.62 -83.87 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' B' ' 684' ' ' ALA . 3.9 tt0 -120.79 -39.77 2.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.425 0.72 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.461 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.92 -68.79 0.15 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 1.7 ttp -39.0 -29.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.958 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -88.74 -45.15 10.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.457 ' N ' ' O ' ' B' ' 682' ' ' ALA . 35.3 m -53.4 -99.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 0.0 110.029 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.496 HG23 ' N ' ' B' ' 687' ' ' GLU . 1.0 OUTLIER -177.07 -175.76 0.61 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.429 179.989 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 687' ' ' GLU . . . . . 0.496 ' N ' HG23 ' B' ' 686' ' ' THR . 11.2 tt0 -76.83 130.34 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 110.66 -2.14 29.08 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.459 1.099 . . . . 0.0 111.016 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -59.9 -58.61 7.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.757 . . . . 0.0 109.288 -179.96 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.605 HG21 ' HE2' ' B' ' 693' ' ' MET . 2.0 m -100.44 174.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 70.0 p -116.69 -5.16 11.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 110.417 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -59.05 -69.75 1.19 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.978 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.605 ' HE2' HG21 ' B' ' 690' ' ' VAL . 1.0 OUTLIER -104.27 -28.63 11.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 0.732 . . . . 0.0 110.999 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.58 ' CD2' HG22 ' B' ' 690' ' ' VAL . 19.6 m-85 -85.29 156.0 21.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.943 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -94.18 -55.86 3.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.4 ' O ' HG21 ' A' ' 9' ' ' THR . 1.0 OUTLIER -139.41 61.84 1.54 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.97 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 -55.5 2.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.894 HG22 ' HB1' ' B' ' 641' ' ' ALA . 45.8 p -96.73 -9.63 28.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.564 1.165 . . . . 0.0 110.381 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -42.49 122.64 2.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 0.0 109.285 -179.981 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -49.28 -25.29 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.97 -46.08 37.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.4 HG21 ' O ' ' A' ' 3' ' ' MET . 0.7 OUTLIER -67.87 -34.21 76.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.406 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.962 HD23 ' OE2' ' A' ' 13' ' ' GLU . 45.4 mt -65.1 -56.02 15.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.518 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.76 -26.42 61.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.43 -40.5 73.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 110.298 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.962 ' OE2' HD23 ' A' ' 10' ' ' LEU . 1.1 pt-20 -93.62 -28.24 16.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.667 ' HB2' HD11 ' B' ' 639' ' ' LEU . . . -71.2 -33.04 69.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.04 -33.02 86.13 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.009 179.96 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -77.98 -29.09 49.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 0.753 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.665 ' HA ' HD12 ' A' ' 20' ' ' ILE . 88.8 t80 -75.92 -56.87 4.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -37.08 -37.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.13 -44.94 78.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.665 HD12 ' HA ' ' A' ' 17' ' ' PHE . 17.2 mt -63.07 -45.03 99.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.477 ' HA ' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -53.59 -54.59 35.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.016 179.963 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.7 -46.69 93.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.43 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 1.2 m-20 -59.64 -35.34 74.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.638 HD23 HG13 ' B' ' 625' ' ' ILE . 3.6 mt -65.93 -45.71 80.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.4 OUTLIER -69.91 -37.88 76.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.969 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.442 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.6 m -59.59 -57.0 14.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 33.9 mm-40 -57.14 -47.62 80.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.267 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.607 HG21 ' HE2' ' A' ' 65' ' ' LYS . 6.0 mt -52.83 -39.6 32.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.83 -40.94 92.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.442 ' HG2' ' O ' ' A' ' 26' ' ' THR . 65.1 mm-40 -54.64 -50.03 69.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.856 HG21 HD21 ' B' ' 669' ' ' LEU . 25.5 t -61.47 -57.63 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.401 ' HG2' ' NE2' ' A' ' 58' ' ' GLN . 4.8 mt-10 -47.71 -37.24 12.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.8 -55.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.988 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.474 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.13 -45.29 68.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.428 179.978 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.435 ' HB1' ' OE1' ' A' ' 39' ' ' GLN . . . -51.33 -23.54 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.338 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.07 -44.7 73.39 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 111.038 179.972 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.9 m -71.55 -22.98 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.984 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.773 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -77.59 -67.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.347 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.495 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -53.38 -18.8 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.34 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.624 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -83.47 2.1 87.71 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.475 1.109 . . . . 0.0 111.044 179.927 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.571 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 9.3 tt0 -158.26 117.14 3.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.571 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 56.7 m95 -164.16 141.95 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -133.83 104.38 6.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 112.43 -129.55 9.07 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -94.99 -16.75 22.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 0.78 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.403 ' CB ' ' O ' ' B' ' 683' ' ' MET . . . -52.13 -32.17 34.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.549 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.59 -67.35 1.92 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 22.0 p -53.31 -28.51 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 0.0 110.452 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.694 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -71.21 -49.67 41.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.872 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.93 -52.94 14.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -43.47 -56.04 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.549 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -60.22 -33.12 71.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.575 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -72.65 -33.21 66.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.872 HG23 ' O ' ' A' ' 50' ' ' ALA . 12.1 t -76.7 -42.03 33.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.549 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.41 -52.06 64.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.533 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.1 OUTLIER -58.3 -47.1 84.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.241 -179.961 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.566 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -64.76 -41.94 95.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.478 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -58.89 -57.47 12.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.319 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.408 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 3.0 mm-40 -52.63 -34.34 50.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.438 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.03 -29.31 49.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 58' ' ' GLN . . . -56.39 -29.61 61.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.625 ' ND2' ' N ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -79.29 -41.63 27.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.78 -39.95 68.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.541 ' NE2' HD11 ' B' ' 629' ' ' LEU . 2.2 mm100 -74.24 -50.42 19.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.607 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -51.35 -32.29 25.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -74.71 -53.61 8.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.435 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 1.4 mp0 -60.9 -23.61 65.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.691 HD23 ' HZ3' ' B' ' 658' ' ' TRP . 66.7 mt -71.8 -61.12 1.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.17 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.8 OUTLIER -59.41 -50.96 71.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.955 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.526 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -50.57 -47.48 57.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.526 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 89.7 mt -71.44 -52.68 24.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.44 1.088 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 m -56.3 -24.36 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 179.986 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.494 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -90.52 -31.42 16.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -55.29 -21.36 14.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.736 HD12 HD12 ' B' ' 639' ' ' LEU . 6.2 mm -74.5 -53.61 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -26.84 6.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -77.25 -25.69 51.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -65.79 -22.58 66.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.76 18.52 8.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.966 179.957 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.518 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.2 t -83.61 90.3 2.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.491 0.759 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.51 7.35 3.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.309 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.481 ' CG ' ' O ' ' A' ' 82' ' ' TYR . 1.3 p90 -162.84 124.75 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.469 ' HB2' ' HB3' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -143.19 -62.42 0.41 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.982 -179.977 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.07 -81.66 0.25 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.321 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.58 -74.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 87' ' ' GLU . 1.3 m-20 -134.57 43.71 2.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.417 ' C ' ' O ' ' A' ' 86' ' ' ASP . 0.1 OUTLIER -36.59 -40.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 -179.975 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.7 tt0 -45.68 -52.88 10.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.127 . . . . 0.0 110.297 -179.952 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.463 ' O ' ' CB ' ' A' ' 94' ' ' SER . 67.6 mt-30 -71.6 -21.68 61.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 91' ' ' GLN . 28.2 tt0 -79.89 -0.06 33.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.274 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 91' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 90' ' ' GLN . 1.5 tt0 -37.27 -80.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.03 -83.21 0.61 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.443 HD13 ' HA ' ' A' ' 93' ' ' LEU . 3.8 mm? -121.82 58.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.463 ' CB ' ' O ' ' A' ' 89' ' ' GLN . 0.5 OUTLIER -114.94 -34.84 4.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.99 -179.997 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 3.9 t -95.89 -56.2 2.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.999 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -57.69 -44.54 85.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.74 91.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 136.01 136.62 3.58 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.501 1.125 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 99' ' ' PHE . . . . . 0.521 ' CG ' ' O ' ' A' ' 99' ' ' PHE . 19.8 p90 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 0.0 110.974 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.5 0.19 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.5 m -40.15 -42.52 1.47 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.359 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -133.18 114.53 13.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 -179.972 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 604' ' ' GLN . . . . . 0.429 ' HG3' ' N ' ' B' ' 605' ' ' GLN . 24.1 pt20 -56.3 -42.78 78.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.334 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 605' ' ' GLN . . . . . 0.429 ' N ' ' HG3' ' B' ' 604' ' ' GLN . 9.5 pt20 -42.43 -30.4 0.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.624 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 5.5 m95 -166.99 91.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 108.017 179.968 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 16.3 m120 -49.37 93.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.469 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.2 OUTLIER -50.64 -48.67 58.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 111.007 -179.982 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -60.73 -15.17 26.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -80.41 -62.05 2.12 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.562 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.7 OUTLIER -71.8 -22.92 21.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.792 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.469 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 35.9 tt0 -62.29 -38.82 90.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.96 -18.42 30.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 109.349 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.466 ' O ' HG21 ' A' ' 34' ' ' THR . . . -53.29 -54.83 30.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.81 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.7 -52.06 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.74 -30.66 45.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.453 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.29 -39.36 68.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.921 ' O ' HG23 ' B' ' 622' ' ' VAL . 40.6 mm -60.43 -46.68 94.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -53.6 -58.45 7.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.33 -36.97 85.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.042 179.947 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 27.1 m-80 -72.08 -32.61 67.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.921 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.5 t -61.74 -55.08 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 43.7 p -64.52 -34.31 77.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.49 ' O ' ' CG ' ' B' ' 628' ' ' LEU . 75.8 m -53.51 -42.53 67.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.987 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.641 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -74.64 -39.8 47.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -58.06 -48.6 79.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.64 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -75.45 -39.77 58.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.037 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.49 ' CG ' ' O ' ' B' ' 624' ' ' SER . 10.5 mt -52.94 -52.85 56.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.716 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -59.48 -35.14 73.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.44 -34.93 78.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -76.98 -40.28 47.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.549 ' CA ' HD13 ' A' ' 20' ' ' ILE . . . -70.81 -39.06 65.77 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.642 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -52.34 -36.06 52.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 0.765 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.545 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 7.3 mt-30 -67.35 -25.57 66.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 110.309 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.484 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -83.73 -36.62 23.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 0.0 110.002 -179.983 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -43.79 -53.64 5.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -61.93 -27.01 68.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.35 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.545 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.9 mttp -77.98 -45.12 24.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.736 HD12 HD12 ' A' ' 75' ' ' ILE . 2.9 mm? -74.19 -16.4 60.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.319 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.724 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -38.51 5.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.894 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -64.96 -28.7 69.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.626 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -59.8 -39.22 84.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.989 ' NE1' HG21 ' B' ' 654' ' ' VAL . 25.4 m-90 -74.3 -8.05 54.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 108.034 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 113.15 18.71 7.1 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.439 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 125.35 169.6 12.93 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.566 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 86.5 p -97.25 -17.95 19.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.044 179.944 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -91.96 18.23 54.2 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.497 1.123 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.84 140.88 41.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.017 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -56.52 -24.07 44.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -58.43 -72.14 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.724 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.6 t80 -50.89 -30.61 15.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.045 179.941 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.433 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 1.9 mt-30 -57.75 -55.73 31.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.255 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 653' ' ' GLY . . . . . 0.482 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.12 34.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.989 HG21 ' NE1' ' B' ' 643' ' ' TRP . 22.2 t -79.3 -42.63 23.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 0.755 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 655' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.19 -54.99 24.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.552 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.3 pm0 -63.93 -35.88 82.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.339 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.411 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.2 OUTLIER -65.79 -28.86 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.968 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.818 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 61.9 t-105 -76.18 -55.31 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.03 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -64.09 -28.56 69.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.995 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.552 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.88 -89.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.438 HG23 ' H ' ' B' ' 661' ' ' THR . 41.2 p -51.1 -23.94 3.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.951 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.818 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.19 -83.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.03 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.35 -28.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.983 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.438 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 27.1 tp10 -62.29 -49.46 75.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.102 . . . . 0.0 110.34 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.844 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -78.8 -32.45 46.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.79 -48.71 73.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.41 ' CG ' ' O ' ' B' ' 663' ' ' THR . 17.6 m120 -63.31 -52.54 61.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.566 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -50.54 -43.42 56.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.865 HD22 HG22 ' B' ' 622' ' ' VAL . 1.0 OUTLIER -60.26 -45.72 92.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.514 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -57.21 -53.85 53.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 671' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.3 t30 -69.36 -24.79 63.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.841 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.8 tm? -74.99 -43.39 54.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.786 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -82.27 -20.54 37.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.514 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.8 mmt180 -70.23 -28.31 65.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.694 HG21 ' CB ' ' A' ' 49' ' ' ALA . 27.3 m -105.6 -10.38 16.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.405 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.854 HG21 HG13 ' B' ' 618' ' ' ILE . 5.3 mt -95.66 -52.85 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.81 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 47.0 t -45.8 -29.57 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.96 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.486 ' CB ' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -69.27 -24.14 63.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.357 179.974 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.508 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.95 -29.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.446 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -48.91 -84.09 0.02 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.526 1.141 . . . . 0.0 110.982 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 84.8 mt-30 -121.05 -11.22 8.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 0.724 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.486 ' HB3' ' CB ' ' B' ' 678' ' ' GLU . . . -99.59 21.06 12.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.426 ' HG2' ' CE3' ' A' ' 42' ' ' TRP . 3.7 tmm? -58.53 -37.14 75.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 110.966 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -96.89 -47.31 5.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 685' ' ' SER . . . . . . . . . . . . . 39.7 m -140.4 -100.37 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.998 179.977 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 4.3 t -175.01 144.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 168.61 111.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.321 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 88.88 -29.74 5.76 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.495 1.122 . . . . 0.0 111.035 -179.938 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -82.46 -64.92 1.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 0.796 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 9.7 m -142.0 147.14 21.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.469 HG23 ' N ' ' B' ' 692' ' ' GLY . 5.5 t -140.79 -51.56 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.409 -179.995 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 692' ' ' GLY . . . . . 0.469 ' N ' HG23 ' B' ' 691' ' ' THR . . . -61.0 -55.81 27.59 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.466 1.104 . . . . 0.0 111.008 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 11.9 mmt -50.94 -46.41 60.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.986 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 4.2 m-30 -74.43 156.36 37.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 111.014 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.975 . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 47.9 mt-10 -96.83 -58.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 179.987 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 6.1 mtm -70.21 158.55 35.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.513 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -75.65 -64.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.244 -179.933 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 5' ' ' THR . . . . . 1.065 HG21 ' HB1' ' B' ' 641' ' ' ALA . 47.1 p -118.2 -86.97 0.63 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.416 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.461 ' CB ' ' O ' ' A' ' 5' ' ' THR . 2.1 m-20 159.22 130.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.38 -40.76 81.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.33 -48.0 83.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -65.28 -38.38 90.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.421 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.576 HD21 ' HB3' ' B' ' 641' ' ' ALA . 43.0 mt -70.41 -44.52 67.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.561 ' HB1' ' CB ' ' A' ' 83' ' ' SER . . . -66.49 -29.58 69.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -31.8 72.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.503 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.0 mt-10 -99.12 -41.84 7.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.588 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -56.61 -56.37 22.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.9 -31.77 10.73 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -77.93 -30.65 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.639 ' HA ' HD12 ' A' ' 20' ' ' ILE . 93.7 t80 -74.41 -56.07 5.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -38.03 -35.73 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.17 -46.84 69.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.639 HD12 ' HA ' ' A' ' 17' ' ' PHE . 20.9 mt -59.8 -44.08 93.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.474 ' HB3' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -61.25 -50.88 71.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.997 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.79 -47.39 86.19 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.15 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.629 ' CB ' HD21 ' B' ' 628' ' ' LEU . 68.2 m-20 -66.34 -45.08 81.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.978 HD23 HD11 ' A' ' 68' ' ' LEU . 14.4 tp -56.08 -43.71 78.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.93 -40.87 78.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.715 HG23 HE22 ' A' ' 30' ' ' GLN . 1.2 m -58.95 -45.74 89.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.36 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.436 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 83.8 mm-40 -62.72 -48.09 80.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.857 HD13 ' NZ ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -53.55 -54.58 17.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 179.964 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.407 ' N ' HG22 ' A' ' 28' ' ' ILE . 0.2 OUTLIER -56.38 -35.21 67.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 -179.946 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.715 HE22 HG23 ' A' ' 26' ' ' THR . 0.0 OUTLIER -62.33 -40.71 97.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.273 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.757 HG21 HD21 ' B' ' 669' ' ' LEU . 7.1 t -71.96 -53.66 19.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.402 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 2.7 mt-10 -49.19 -41.77 37.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -55.04 7.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.032 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.434 HG22 HD11 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.53 -43.65 68.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.567 1.167 . . . . 0.0 110.435 -179.999 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -52.79 -28.68 23.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.408 ' HA2' ' NE2' ' A' ' 39' ' ' GLN . . . -52.85 -39.39 55.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.478 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.5 OUTLIER -76.41 -14.26 60.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 0.774 . . . . 0.0 109.996 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.806 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -90.4 -61.15 1.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.457 ' OE1' HG11 ' A' ' 54' ' ' VAL . 0.4 OUTLIER -50.38 -27.63 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.11 -7.73 76.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.445 1.091 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.569 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -130.08 100.02 5.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.456 0.739 . . . . 0.0 110.249 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.748 ' CH2' ' HB2' ' B' ' 679' ' ' ALA . 67.2 m95 -162.7 156.61 20.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 107.978 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt180 -94.36 -46.62 6.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -171.15 -86.59 0.06 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 110.986 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.44 ' O ' ' CB ' ' A' ' 49' ' ' ALA . . . -50.56 -57.89 7.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.954 ' HB2' HG21 ' B' ' 690' ' ' VAL . . . -55.59 -23.7 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.607 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.37 1.61 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.6 p -62.86 -28.11 69.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 110.359 -179.984 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.699 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -67.33 -50.3 60.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.876 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.55 -56.91 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 47' ' ' GLY . 0.5 OUTLIER -40.37 -49.56 2.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.328 179.953 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.91 -48.3 71.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.416 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -56.76 -28.98 62.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 50' ' ' ALA . 40.9 t -74.08 -51.36 24.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.6 t -52.52 -54.68 14.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -56.18 -51.16 69.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.503 ' CE2' HG12 ' A' ' 31' ' ' VAL . 2.2 t80 -56.83 -47.11 81.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.463 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 0.7 OUTLIER -53.98 -58.36 7.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.324 179.96 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -51.21 -36.01 39.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.447 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -72.92 -33.23 65.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.605 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.88 -57.25 13.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 7.8 m120 -49.09 -51.74 29.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.986 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.9 mmmt -51.12 -35.38 35.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.439 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -77.44 -32.15 54.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.957 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.857 ' NZ ' HD13 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -71.98 -38.34 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.973 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -69.99 -41.39 74.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.541 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.4 OUTLIER -76.74 -25.35 53.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.978 HD11 HD23 ' A' ' 24' ' ' LEU . 12.9 mt -71.24 -40.1 71.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -50.98 12.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.506 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 10.5 pt-20 -47.47 -46.49 26.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.503 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 24.9 mt -70.78 -36.86 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.12 -30.1 71.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.017 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.06 -29.57 18.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -50.01 -29.12 8.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.863 HG22 HG13 ' A' ' 80' ' ' VAL . 5.8 mm -74.56 -49.44 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.6 -39.21 49.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 110.306 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -77.17 -20.27 55.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.515 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -66.7 -24.27 66.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.947 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.96 16.27 7.43 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.863 HG13 HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER -117.98 90.16 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 179.97 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 8.5 pt20 -136.89 7.22 2.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 17.3 p90 -138.94 83.29 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.561 ' CB ' ' HB1' ' A' ' 11' ' ' ALA . 88.6 p -128.33 -54.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.001 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 32.8 mtt180 -88.44 18.04 4.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 110.333 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -74.77 57.79 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -129.44 -45.45 1.21 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.65 3.58 18.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -53.27 -26.16 17.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.323 179.973 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -91.37 13.05 18.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.04 -29.63 30.93 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 30.8 tt0 -59.7 -15.13 17.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -106.89 34.2 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.2 tt -81.87 -41.7 20.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.249 -179.95 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -58.52 -52.62 64.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.96 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 4.8 t -42.84 -53.89 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -59.32 2.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 3.5 tmm? -53.4 170.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -155.31 77.89 0.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.502 1.126 . . . . 0.0 111.005 -179.949 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 1.5 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.453 0.737 . . . . 0.0 111.0 -179.991 . . . . . . . . 0 0 . 1 . 026 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 2.2 ptt? . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.494 0.188 . . . . 0.0 111.007 . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.9 m -63.51 -33.87 76.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.999 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -141.57 110.96 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 -179.964 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -67.73 -9.32 42.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.332 179.971 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -67.98 -33.44 74.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.222 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' B' ' 608' ' ' PHE . 10.7 p-90 -162.15 103.38 1.12 Allowed 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 607' ' ' ASN . . . . . 0.442 ' O ' HG22 ' B' ' 611' ' ' ILE . 18.1 t30 -77.86 89.96 4.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.559 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -50.3 -43.12 53.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.998 179.959 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 609' ' ' ALA . . . . . 0.454 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -63.11 -12.74 29.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.81 -62.62 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.46 1.1 . . . . 0.0 110.943 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.521 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -56.59 -21.21 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.325 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 28.6 tt0 -64.55 -52.36 58.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.3 -16.03 41.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.467 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.91 -51.17 13.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.775 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.46 -47.48 85.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.61 -31.64 37.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.031 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.551 ' O ' ' ND2' ' B' ' 621' ' ' ASN . . . -73.25 -41.06 64.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.975 HG13 HG21 ' B' ' 676' ' ' ILE . 29.1 mm -59.26 -48.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 619' ' ' GLN . . . . . 0.412 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -52.61 -66.63 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 620' ' ' GLY . . . . . 0.416 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.07 -32.53 28.04 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.575 ' HB3' HG23 ' A' ' 31' ' ' VAL . 37.0 m-80 -75.83 -32.88 59.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.871 HG23 ' O ' ' B' ' 618' ' ' ILE . 45.2 t -62.23 -55.76 21.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 21.7 p -64.68 -31.14 72.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.516 ' O ' HD12 ' B' ' 628' ' ' LEU . 36.2 m -56.21 -43.85 78.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 0.0 110.029 -179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.779 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.16 -38.34 74.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.5 t-160 -59.24 -49.39 78.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.559 -179.939 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.28 -35.76 63.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.956 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.791 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.7 mt -58.23 -48.18 81.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.682 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -66.17 -35.61 80.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -63.94 -32.42 73.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 29.3 mm-40 -77.89 -40.77 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.455 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -72.31 -39.35 57.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.558 1.161 . . . . 0.0 111.019 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -51.41 -36.26 42.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.317 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.468 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 2.6 mt-30 -69.58 -25.87 64.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.253 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.679 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -84.7 -32.26 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.026 -179.986 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -48.57 -51.81 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.446 HG22 ' H ' ' B' ' 637' ' ' THR . 0.1 OUTLIER -67.83 -23.43 65.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 110.409 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.503 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 2.5 mmmt -81.3 -34.9 31.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.679 HD22 ' O ' ' B' ' 635' ' ' SER . 1.5 mm? -87.39 -15.2 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.696 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.74 -34.71 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 1.065 ' HB1' HG21 ' A' ' 5' ' ' THR . . . -65.1 -30.38 71.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.609 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.9 -20.86 64.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.947 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.7 m-90 -91.61 -12.72 33.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 108.003 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.61 8.27 6.41 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.453 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 122.58 152.38 8.58 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.935 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.532 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 4.8 t -73.65 163.8 27.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.82 2.36 29.36 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 33.7 p -84.04 147.77 27.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.752 . . . . 0.0 109.982 -179.985 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 649' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 4.2 tp10 -49.69 -50.95 41.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.133 . . . . 0.0 110.295 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.06 -71.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.696 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 10.9 t80 -48.86 -37.96 21.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.421 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.8 mm-40 -55.39 -52.95 61.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -58.25 -23.79 53.87 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 110.972 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.947 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.1 t -80.38 -46.77 21.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 0.755 . . . . 0.0 109.268 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.506 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.42 -45.89 56.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.405 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.49 -40.42 89.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.991 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -62.86 -28.97 70.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.849 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 70.3 t-105 -74.4 -56.82 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.007 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 0.974 ' O ' HG22 ' B' ' 663' ' ' THR . 9.6 t70 -61.91 -29.88 70.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.944 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.92 -91.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.412 ' H ' HG23 ' B' ' 661' ' ' THR . 50.2 p -50.14 -24.52 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.849 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.31 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.35 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 663' ' ' THR . . . . . 0.974 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -48.1 -23.76 0.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 10.4 tp10 -67.47 -49.56 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 110.299 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.869 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.5 tm? -78.68 -25.09 44.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -73.68 -58.2 3.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.482 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -57.57 -42.69 83.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.482 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -58.74 -46.3 87.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.941 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.821 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.7 OUTLIER -58.6 -37.94 76.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 670' ' ' GLN . . . . . 0.534 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.5 mm100 -63.41 -52.95 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 671' ' ' ASN . . . . . 0.429 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 6.4 t30 -70.75 -25.4 62.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.744 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.2 tm? -76.24 -43.19 43.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.717 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -82.39 -17.02 46.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 674' ' ' ARG . . . . . 0.534 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -71.63 -26.42 62.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.986 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.699 HG21 ' CB ' ' A' ' 49' ' ' ALA . 19.4 m -105.94 -9.92 16.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.396 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.975 HG21 HG13 ' B' ' 618' ' ' ILE . 11.3 mt -97.22 -51.48 10.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.775 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 29.6 t -41.49 -29.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.444 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 7.9 pt-20 -69.24 -40.92 77.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.748 ' HB2' ' CH2' ' A' ' 42' ' ' TRP . . . -40.75 -33.04 0.25 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -41.96 -83.63 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.104 . . . . 0.0 110.95 -179.995 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' B' ' 684' ' ' ALA . 13.7 mt-30 -120.36 -37.31 3.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.758 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.478 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -41.83 -71.45 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 7.5 tpt -46.08 -21.53 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -99.89 35.13 2.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 -179.936 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.478 ' N ' ' O ' ' B' ' 682' ' ' ALA . 21.0 m -111.44 -97.08 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.968 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 t -144.41 136.32 26.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 110.365 -179.971 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 14.8 mt-10 -46.25 112.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 688' ' ' GLY . . . . . 0.46 ' O ' ' CB ' ' B' ' 693' ' ' MET . . . 112.17 14.92 10.3 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.491 1.119 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.612 ' O ' ' CE2' ' B' ' 694' ' ' PHE . 4.9 p30 -106.33 1.02 25.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.954 HG21 ' HB2' ' A' ' 46' ' ' ALA . 0.4 OUTLIER -96.11 172.78 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 691' ' ' THR . . . . . 0.443 ' N ' HG13 ' B' ' 690' ' ' VAL . 6.0 m -36.04 -44.34 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.389 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 692' ' ' GLY . . . . . 0.533 ' H ' HG13 ' B' ' 690' ' ' VAL . . . -36.89 -53.0 1.51 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 693' ' ' MET . . . . . 0.46 ' CB ' ' O ' ' B' ' 688' ' ' GLY . 0.0 OUTLIER -105.42 -38.63 6.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 0.766 . . . . 0.0 111.009 179.988 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.612 ' CE2' ' O ' ' B' ' 689' ' ' ASN . 0.1 OUTLIER -33.78 112.53 0.13 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.982 -179.976 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.162 . . . . 0.0 109.333 -179.988 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.73 -66.0 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 14.9 mmt -83.9 165.04 19.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.936 ' HG3' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -91.91 -45.53 8.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.955 HG21 ' O ' ' B' ' 641' ' ' ALA . 80.9 p -118.62 -88.65 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.391 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.484 ' CB ' ' O ' ' A' ' 5' ' ' THR . 1.7 m-20 157.64 125.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.932 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.68 -42.25 78.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.06 -47.31 86.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.96 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.52 -38.79 90.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 110.382 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.529 HD22 ' HB2' ' B' ' 642' ' ' ALA . 40.8 mt -70.26 -44.68 67.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.03 -28.95 69.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.81 -38.87 92.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -95.01 -42.66 8.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' HD21 ' B' ' 639' ' ' LEU . . . -55.03 -49.77 70.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.57 -41.62 42.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.443 1.089 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -72.34 -30.94 65.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.875 ' HA ' HD12 ' A' ' 20' ' ' ILE . 89.3 t80 -74.53 -53.95 8.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 111.042 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -40.51 -36.64 0.6 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.13 -39.67 75.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.875 HD12 ' HA ' ' A' ' 17' ' ' PHE . 14.8 mt -65.14 -42.35 94.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.683 ' HA ' HD11 ' A' ' 68' ' ' LEU . 5.1 t -61.76 -45.66 92.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.025 180.0 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -65.07 -51.66 48.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.551 1.157 . . . . 0.0 111.011 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.584 ' CB ' HD21 ' B' ' 628' ' ' LEU . 5.7 m-20 -60.18 -49.76 76.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.909 ' HA ' HD13 ' B' ' 628' ' ' LEU . 17.6 tp -50.85 -45.39 59.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.4 -43.04 91.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.408 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -52.26 -53.97 37.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -58.89 -46.44 87.85 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.303 179.977 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.511 HG12 HD21 ' B' ' 665' ' ' LEU . 44.1 mt -53.26 -40.24 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -66.21 -41.01 90.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 30' ' ' GLN . . . . . 0.409 ' O ' ' HB ' ' A' ' 34' ' ' THR . 59.7 mm-40 -54.46 -50.93 66.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.847 HG21 HD21 ' B' ' 669' ' ' LEU . 47.1 t -62.4 -56.43 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.237 -179.96 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -46.88 -38.02 9.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.137 . . . . 0.0 110.323 -179.945 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -54.03 5.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.96 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.806 HG23 ' HB1' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.0 -45.04 67.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 110.363 -179.928 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.426 ' O ' ' CD ' ' A' ' 39' ' ' GLN . . . -51.95 -34.67 43.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.81 -47.72 18.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.991 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 37' ' ' SER . . . . . 0.411 ' O ' HG13 ' B' ' 611' ' ' ILE . 47.5 m -67.34 -33.4 75.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.998 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.525 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -65.14 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.463 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.9 OUTLIER -51.41 -22.32 2.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.24 1.95 83.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.43 1.082 . . . . 0.0 110.957 -179.947 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.641 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 2.7 tm0? -145.22 101.02 3.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 0.753 . . . . 0.0 110.323 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.651 ' CD1' ' HA2' ' A' ' 47' ' ' GLY . 56.4 m95 -161.92 178.72 8.63 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.933 -1.136 . . . . 0.0 107.933 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.444 ' CG ' ' O ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER 177.62 -60.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.304 179.969 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 44' ' ' GLY . . . . . 0.637 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -68.58 49.3 0.45 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.474 1.108 . . . . 0.0 110.956 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.407 ' H ' ' C ' ' A' ' 43' ' ' ARG . . . 63.91 -7.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.295 179.965 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.637 ' H ' ' C ' ' A' ' 44' ' ' GLY . . . -56.36 -22.71 32.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.651 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -73.48 -66.72 1.95 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.563 1.164 . . . . 0.0 111.02 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.463 ' O ' ' HB2' ' A' ' 52' ' ' ALA . 51.6 p -50.14 -26.3 4.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 0.794 . . . . 0.0 110.394 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.822 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -77.9 -47.16 19.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.161 . . . . 0.0 109.354 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.73 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.57 -59.97 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.648 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -42.7 -32.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.938 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.463 ' HB2' ' O ' ' A' ' 48' ' ' THR . . . -73.86 -44.31 55.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -62.87 -57.11 11.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.73 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -53.92 -37.35 33.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 179.95 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.648 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.2 t -59.82 -55.12 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.428 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -61.9 -50.42 72.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.336 179.949 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.669 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.7 OUTLIER -55.12 -42.93 73.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.412 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 7.0 mm-40 -55.0 -58.48 7.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 -179.966 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.633 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.7 mm-40 -55.19 -27.99 49.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.944 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.46 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.53 -27.6 29.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.896 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.04 -59.58 4.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.957 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.633 ' ND2' ' O ' ' A' ' 59' ' ' GLU . 0.2 OUTLIER -54.51 -51.23 65.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.753 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.7 OUTLIER -54.04 -34.56 60.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.247 -179.981 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.515 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.75 -36.84 59.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.313 179.972 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.896 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.17 -39.29 75.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -63.24 -50.59 69.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.791 ' OE2' HD11 ' A' ' 71' ' ' ILE . 2.8 tp10 -72.11 -29.35 63.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.75 HD12 ' HZ3' ' B' ' 658' ' ' TRP . 10.6 tp -75.56 -36.62 60.35 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.087 . . . . 0.0 109.348 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 24.9 t70 -77.87 -51.17 10.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.7 pt-20 -50.22 -46.97 55.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.791 HD11 ' OE2' ' A' ' 67' ' ' GLU . 70.8 mt -59.87 -45.56 94.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.946 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 87.8 p -66.17 -22.53 66.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 109.99 -179.976 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.493 ' HA ' ' HD3' ' A' ' 76' ' ' ARG . 1.3 m -91.81 -23.12 19.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.417 ' N ' ' O ' ' A' ' 70' ' ' GLU . 2.5 m120 -66.1 -22.91 66.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.774 HG22 HG13 ' A' ' 80' ' ' VAL . 16.6 mm -67.41 -57.58 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.493 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -51.82 -30.9 25.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.99 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -76.24 -16.68 59.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 -179.963 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.568 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -78.54 -16.68 57.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.49 13.47 11.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.966 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.774 HG13 HG22 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -114.08 90.66 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.515 0.773 . . . . 0.0 109.302 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -136.36 9.72 3.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.336 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.55 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 3.8 p90 -147.94 118.15 7.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -144.2 -47.0 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 110.002 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 87' ' ' GLU . 0.0 OUTLIER -88.37 8.79 25.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -40.23 -51.37 2.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -52.54 -46.58 66.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 84' ' ' ARG . 0.0 OUTLIER -51.54 -31.06 22.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.69 -52.4 57.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 110.27 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 89' ' ' GLN . . . . . 0.406 ' O ' ' C ' ' A' ' 90' ' ' GLN . 36.6 tt0 -95.11 23.98 5.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.268 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 90' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 89' ' ' GLN . 39.1 tp60 -38.72 -77.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 110.281 179.984 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -98.57 -80.35 0.46 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.13 . . . . 0.0 110.239 -179.941 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.29 -80.69 0.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.88 64.68 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.1 p -61.12 -15.4 32.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.937 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 5.2 t -82.16 -56.44 3.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.002 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -92.78 27.47 2.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.309 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.39 170.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -70.95 -174.85 18.9 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.536 1.148 . . . . 0.0 111.008 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.452 0.737 . . . . 0.0 110.997 -179.985 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 4.0 mtt . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.483 0.182 . . . . 0.0 110.933 . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 97.4 m -48.79 -44.34 38.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.416 179.975 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -153.98 113.36 3.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 179.947 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 32.1 mt-30 -55.66 -39.37 70.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.312 -179.949 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -41.8 -36.69 1.08 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 0.0 110.339 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.682 ' CE3' HG21 ' B' ' 611' ' ' ILE . 36.7 p-90 -161.36 95.4 1.02 Allowed 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 13.5 t30 -54.36 135.9 44.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -65.97 -49.38 68.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.993 -179.966 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -71.95 -5.31 33.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 610' ' ' GLY . . . . . 0.734 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -99.05 -49.84 1.55 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.682 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -66.44 -21.65 28.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.983 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -76.69 -57.2 3.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.33 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -75.66 -17.62 59.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.806 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -49.47 -51.3 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.847 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -53.32 -53.4 51.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.952 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.28 -30.17 37.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.492 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.72 -36.71 65.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.892 HG13 HG21 ' B' ' 676' ' ' ILE . 27.6 mm -62.92 -46.75 95.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -54.54 -57.46 11.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 620' ' ' GLY . . . . . 0.406 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -60.87 -39.29 96.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.624 ' HB3' HG23 ' A' ' 31' ' ' VAL . 41.3 m-20 -69.05 -30.25 68.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.885 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.4 t -66.81 -55.17 19.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 22.1 p -64.11 -32.67 74.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.444 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 70.2 m -54.36 -44.76 72.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.642 HG13 HD12 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -69.94 -32.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.966 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.5 t-160 -63.87 -47.76 79.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 109.624 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 2.1 m -76.06 -34.67 59.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.987 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.909 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.6 mt -59.73 -46.39 89.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.731 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -67.37 -33.98 76.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -32.49 74.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 45.5 mm-40 -78.31 -38.67 41.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.438 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -74.42 -38.11 45.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -51.5 -33.33 31.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -71.2 -30.13 66.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.545 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -83.61 -18.93 36.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.998 -179.947 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -52.54 62.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.417 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -69.83 -34.89 74.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 0.0 110.413 179.957 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.475 ' NZ ' ' HB2' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -74.46 -26.31 59.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.987 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.598 HD21 ' N ' ' A' ' 14' ' ' ALA . 33.1 mt -94.42 -13.64 26.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.787 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.89 -35.34 4.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.955 ' O ' HG21 ' A' ' 5' ' ' THR . . . -59.54 -31.59 69.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.568 ' O ' ' HB2' ' A' ' 78' ' ' ALA . . . -62.3 -19.51 63.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.248 -179.936 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.1 m-90 -92.7 -39.53 11.22 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.63 68.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 74.18 139.69 0.54 Allowed Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.957 -0.857 . . . . 0.0 110.957 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.3 p -70.09 159.09 34.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.757 . . . . 0.0 109.989 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.68 6.16 48.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 648' ' ' SER . . . . . 0.434 ' O ' ' CG ' ' B' ' 652' ' ' GLN . 34.4 p -78.17 150.31 33.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.021 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 649' ' ' GLU . . . . . 0.461 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 12.8 pt-20 -52.22 -51.01 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.66 -71.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.787 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 11.3 t80 -48.76 -36.61 16.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 652' ' ' GLN . . . . . 0.461 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.7 mm-40 -55.95 -54.59 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.52 -24.2 38.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.133 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 25.5 t -80.61 -46.4 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.557 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.31 -46.11 55.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.338 179.958 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.627 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.0 OUTLIER -65.73 -36.16 82.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.983 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 657' ' ' LYS . . . . . 0.453 ' CB ' ' OE2' ' A' ' 67' ' ' GLU . 25.1 mttt -66.62 -34.99 79.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.789 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 66.4 t-105 -67.72 -56.65 8.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 107.981 -179.949 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 1.006 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.83 -29.18 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.971 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.627 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.06 -89.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.753 HG22 ' HG2' ' A' ' 63' ' ' LYS . 67.6 p -50.43 -25.35 3.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.789 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.74 -85.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 663' ' ' THR . . . . . 1.006 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -42.45 -33.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.435 179.976 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.46 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 23.3 tp10 -56.7 -49.07 76.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.646 HD13 ' HA ' ' A' ' 61' ' ' ALA . 3.7 tp -79.68 -37.49 35.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -55.9 -38.64 70.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.484 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -75.88 -48.06 22.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 -179.938 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.669 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -56.65 -46.35 81.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.847 HD21 HG21 ' A' ' 31' ' ' VAL . 0.9 OUTLIER -60.43 -47.78 84.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.985 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -52.94 63.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -60.54 -28.67 68.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.823 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.4 OUTLIER -71.17 -54.82 9.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.257 -179.997 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.805 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -64.1 -22.57 66.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.263 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -69.74 -32.66 71.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.984 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.822 HG21 ' CB ' ' A' ' 49' ' ' ALA . 87.6 m -106.84 -7.63 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 -179.987 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.892 HG21 HG13 ' B' ' 618' ' ' ILE . 4.1 mt -97.98 -53.28 8.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.847 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 14.6 t -45.11 -29.02 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.527 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 16.8 pt-20 -66.29 -24.84 66.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.263 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.41 -29.07 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.436 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -52.84 -84.8 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -121.91 -10.67 8.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.527 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -98.54 19.37 14.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 10.5 tmm? -68.61 -19.59 64.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -104.28 -50.83 3.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.365 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 685' ' ' SER . . . . . . . . . . . . . 58.2 m -135.33 -99.35 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.005 179.946 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 686' ' ' THR . . . . . 0.527 HG21 ' O ' ' B' ' 694' ' ' PHE . 0.4 OUTLIER 178.86 148.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.418 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 687' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' B' ' 686' ' ' THR . 2.2 mt-10 159.71 110.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.37 -38.29 3.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.955 179.948 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 689' ' ' ASN . . . . . 0.481 ' HB3' HG22 ' B' ' 690' ' ' VAL . 0.6 OUTLIER -74.05 -66.1 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.481 HG22 ' HB3' ' B' ' 689' ' ' ASN . 0.0 OUTLIER -142.56 112.14 2.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.999 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -127.55 3.98 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 110.381 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -60.4 -73.93 0.43 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.494 1.122 . . . . 0.0 111.026 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.01 -44.02 5.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 0.767 . . . . 0.0 111.028 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 694' ' ' PHE . . . . . 0.527 ' O ' HG21 ' B' ' 686' ' ' THR . 6.4 t80 -75.49 84.77 2.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 179.993 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.988 . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.3 pm0 -110.29 -30.11 7.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 110.292 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.653 ' HB3' HG22 ' A' ' 5' ' ' THR . 4.6 mmm -134.22 145.23 48.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.423 1.077 . . . . 0.0 111.007 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.703 ' O ' HG21 ' A' ' 9' ' ' THR . 0.0 OUTLIER -100.27 -1.63 35.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.319 179.968 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.723 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 9.8 t -67.7 -4.7 12.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.417 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.522 ' C ' ' O ' ' A' ' 5' ' ' THR . 1.8 m-20 -29.47 130.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.43 -36.96 46.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.145 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.403 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -52.98 -47.08 68.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.703 HG21 ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -68.8 -52.12 33.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 14' ' ' ALA . 53.2 mt -53.11 -55.51 23.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.463 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -54.42 -28.45 43.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.403 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.3 -30.65 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.311 -179.969 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.525 ' HA ' ' OD1' ' A' ' 16' ' ' ASN . 2.4 mp0 -94.29 -49.58 5.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.308 179.961 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 1.083 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -52.5 -35.59 53.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -69.15 -39.77 83.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 16' ' ' ASN . . . . . 0.525 ' OD1' ' HA ' ' A' ' 13' ' ' GLU . 0.2 OUTLIER -76.27 -26.48 55.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.685 ' CZ ' HG22 ' A' ' 71' ' ' ILE . 92.1 t80 -72.27 -54.62 9.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -38.4 -35.74 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.8 -44.32 81.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 20' ' ' ILE . . . . . 0.558 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.5 mt -64.44 -48.11 86.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 59.4 p -57.96 -54.87 42.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.87 -58.84 12.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 110.969 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 23' ' ' ASP . . . . . 0.62 ' CB ' HD21 ' B' ' 628' ' ' LEU . 3.2 m-20 -52.24 -48.61 65.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.884 ' HA ' HD13 ' B' ' 628' ' ' LEU . 15.1 tp -52.09 -39.53 59.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.795 ' CB ' ' HZ3' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -72.73 -37.58 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.22 -42.51 91.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.453 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.503 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 37.0 mm-40 -71.47 -43.41 66.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 28' ' ' ILE . . . . . 0.444 HG21 ' HE3' ' A' ' 65' ' ' LYS . 45.4 mt -58.83 -42.71 86.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.355 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.33 -39.46 85.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -56.22 -44.7 79.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 110.297 179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.902 HG13 HD12 ' B' ' 618' ' ' ILE . 32.1 t -65.84 -51.2 64.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.75 -42.1 16.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 110.298 179.943 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.05 -51.91 9.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 109.975 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.615 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.04 -44.22 67.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.513 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -53.12 -24.47 10.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.345 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.62 -53.4 32.73 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 70.5 m -61.96 -22.29 65.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.608 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.9 OUTLIER -79.46 -68.86 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.5 ' HA ' ' CD1' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -49.98 -31.37 12.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 -180.0 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.628 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -80.38 1.5 81.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 41' ' ' GLN . . . . . 0.73 ' HB3' HD12 ' B' ' 611' ' ' ILE . 0.1 OUTLIER -145.71 105.59 4.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.794 . . . . 0.0 110.257 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 42' ' ' TRP . . . . . 0.634 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 54.6 m95 -163.35 148.69 11.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 107.967 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mmm180 -141.95 64.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 137.16 -156.24 23.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.509 1.13 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.35 -34.18 23.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 0.761 . . . . 0.0 109.269 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.44 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -49.22 -25.65 2.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.634 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.55 -70.92 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.002 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.9 OUTLIER -56.97 -37.19 71.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 0.731 . . . . 0.0 110.376 -179.983 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.848 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -55.26 -49.2 72.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.353 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.707 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.05 -55.24 5.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.532 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.0 OUTLIER -45.79 -49.93 14.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.995 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.518 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -66.06 -23.42 66.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -78.23 -51.33 10.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.707 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -64.77 -42.92 96.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.258 -179.965 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.541 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.5 OUTLIER -56.13 -52.29 52.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.541 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 3.5 mtt180 -63.54 -45.42 90.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.695 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -61.88 -36.82 82.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.991 -179.993 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.497 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -61.28 -57.97 10.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.475 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 3.3 mm-40 -54.97 -28.14 49.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.298 179.951 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.2 -28.49 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.507 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.74 -58.01 9.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 62' ' ' ASN . . . . . 0.762 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -50.76 -49.89 57.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 179.986 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.8 mtpp -49.58 -39.31 34.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 64' ' ' GLN . . . . . 0.418 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.99 -40.64 68.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.795 ' HZ3' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -57.73 -34.93 70.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 5.3 tm0? -71.69 -55.65 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.355 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.552 ' OE2' HG21 ' B' ' 661' ' ' THR . 0.2 OUTLIER -57.38 -29.12 63.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -179.977 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.685 HD21 HD23 ' A' ' 24' ' ' LEU . 1.2 mp -70.15 -57.84 4.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.3 t70 -62.43 -52.82 62.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.513 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -46.9 -46.56 21.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.685 HG22 ' CZ ' ' A' ' 17' ' ' PHE . 21.0 mt -72.76 -42.1 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.405 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 4.6 p -62.22 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 73' ' ' THR . . . . . 0.433 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.67 -31.07 15.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.967 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.481 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.9 m-80 -48.93 -32.0 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 1.083 HG21 ' HB2' ' A' ' 14' ' ' ALA . 5.6 mm -71.95 -47.1 57.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mpt_? -54.25 -43.1 70.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 110.268 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -74.52 -20.64 59.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.958 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 78' ' ' ALA . . . . . 0.539 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.17 -24.11 67.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.15 20.06 6.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.412 1.07 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 80' ' ' VAL . . . . . 0.817 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -115.31 91.2 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.445 0.732 . . . . 0.0 109.291 -179.998 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 10.4 pt20 -140.63 9.44 2.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 82' ' ' TYR . . . . . 0.627 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 9.0 p90 -145.77 87.27 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.965 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.463 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -143.34 -62.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.996 179.993 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -81.17 -50.33 9.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -81.97 53.02 2.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -136.15 -61.13 0.71 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -97.13 -52.44 3.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.6 tm-20 -47.29 -44.08 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 25.5 tt0 -54.43 -28.92 47.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.974 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.7 -27.3 37.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.303 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -99.1 5.45 46.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 -180.0 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -95.74 34.17 1.55 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 12.7 tp -100.12 54.36 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 90.0 p -112.21 -14.95 13.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 9.8 m -82.81 -50.56 8.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 109.983 -179.98 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -90.8 21.66 3.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -172.56 90.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 111.034 -180.0 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 142.79 127.4 2.15 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.511 1.132 . . . . 0.0 111.02 -179.959 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 0.0 110.966 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.5 tmm? . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.503 0.192 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' B' B ' 602' ' ' THR . . . . . 0.423 HG22 ' OE2' ' B' ' 603' ' ' GLU . 5.4 m -66.3 -47.77 72.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.359 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 603' ' ' GLU . . . . . 0.423 ' OE2' HG22 ' B' ' 602' ' ' THR . 2.1 mt-10 -138.26 111.12 7.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 180.0 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 604' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' B' ' 606' ' ' TRP . 0.4 OUTLIER -49.61 -42.2 44.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.103 . . . . 0.0 110.317 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 -38.55 -29.97 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 180.0 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 606' ' ' TRP . . . . . 0.628 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 4.3 m95 -162.21 99.25 1.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 108.036 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 6.9 m120 -60.52 91.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 608' ' ' PHE . . . . . 0.511 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 1.8 p90 -56.3 -20.11 17.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 111.01 180.0 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -66.59 -12.82 59.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.23 -65.61 0.87 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 611' ' ' ILE . . . . . 0.73 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.1 OUTLIER -53.81 -28.03 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.324 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 612' ' ' GLU . . . . . 0.511 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 23.9 tt0 -60.21 -36.83 78.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.51 -18.2 36.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 614' ' ' ALA . . . . . 0.482 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -60.62 -48.56 81.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 615' ' ' ALA . . . . . 0.683 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.84 -48.66 80.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -35.03 53.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 110.017 179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 617' ' ' ALA . . . . . 0.407 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -69.4 -44.92 70.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 618' ' ' ILE . . . . . 0.902 HD12 HG13 ' A' ' 31' ' ' VAL . 49.2 mm -54.29 -44.64 66.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -56.35 -63.4 1.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.53 -33.64 62.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.501 1.126 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 621' ' ' ASN . . . . . 0.642 ' HB3' HG23 ' A' ' 31' ' ' VAL . 18.7 m120 -74.75 -31.98 61.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 622' ' ' VAL . . . . . 0.893 HG23 ' O ' ' B' ' 618' ' ' ILE . 21.1 t -64.95 -55.94 18.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 23.5 p -64.58 -32.37 74.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 624' ' ' SER . . . . . 0.548 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.4 OUTLIER -55.1 -42.75 73.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.01 179.959 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 625' ' ' ILE . . . . . 0.701 HD13 HD11 ' B' ' 669' ' ' LEU . 0.7 OUTLIER -73.25 -35.3 46.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -61.3 -46.85 88.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.1 m -76.84 -37.81 54.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 628' ' ' LEU . . . . . 0.884 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.5 mt -55.98 -48.72 75.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 629' ' ' LEU . . . . . 0.702 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -65.47 -35.03 79.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 24.5 t0 -64.3 -34.1 77.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.06 -37.98 53.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 632' ' ' GLY . . . . . 0.459 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -74.47 -38.03 45.6 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 633' ' ' LYS . . . . . 0.628 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -53.97 -36.48 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 0.773 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 634' ' ' GLN . . . . . 0.417 ' O ' HG23 ' B' ' 637' ' ' THR . 59.1 mt-30 -70.43 -19.2 63.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 635' ' ' SER . . . . . 0.669 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.2 OUTLIER -90.94 -27.96 18.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 179.969 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 636' ' ' LEU . . . . . 0.479 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.9 OUTLIER -53.96 -42.83 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 637' ' ' THR . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -69.61 -64.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.133 . . . . 0.0 110.389 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 638' ' ' LYS . . . . . 0.669 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 2.8 pttt -53.08 -21.38 4.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 639' ' ' LEU . . . . . 0.641 HD12 ' HB3' ' B' ' 635' ' ' SER . 76.1 mt -96.81 -20.23 18.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 640' ' ' ALA . . . . . 0.559 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.33 -39.87 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 641' ' ' ALA . . . . . 0.723 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -54.27 -32.32 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 642' ' ' ALA . . . . . 0.503 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -60.57 -18.59 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 643' ' ' TRP . . . . . 0.96 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.4 m-90 -95.57 -12.73 25.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 108.003 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 129.57 -7.3 6.22 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 645' ' ' GLY . . . . . 0.426 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 154.65 -173.14 33.1 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 646' ' ' SER . . . . . 0.475 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.4 p -116.15 68.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 0.748 . . . . 0.0 110.009 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 172.34 -31.59 0.12 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.0 145.2 13.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.025 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -49.59 -37.27 26.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.43 -72.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 651' ' ' TYR . . . . . 0.559 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.6 t80 -51.89 -35.33 44.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 111.021 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -58.05 -53.9 53.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.86 -23.91 39.6 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.495 1.122 . . . . 0.0 111.034 179.981 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 654' ' ' VAL . . . . . 0.96 HG21 ' NE1' ' B' ' 643' ' ' TRP . 25.8 t -80.06 -46.9 21.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 655' ' ' GLN . . . . . 0.489 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.23 -46.74 54.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.287 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 656' ' ' GLN . . . . . 0.686 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.6 mp0 -64.71 -36.72 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.306 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -67.35 -33.44 75.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 658' ' ' TRP . . . . . 0.846 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 65.9 t-105 -72.13 -56.28 5.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 108.036 179.986 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 659' ' ' ASP . . . . . 0.974 ' O ' HG22 ' B' ' 663' ' ' THR . 4.4 t0 -63.53 -30.49 71.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 179.959 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 660' ' ' ALA . . . . . 0.686 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.3 -90.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 661' ' ' THR . . . . . 0.552 HG21 ' OE2' ' A' ' 67' ' ' GLU . 68.6 p -50.05 -24.9 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.405 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 662' ' ' ALA . . . . . 0.846 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.87 -84.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 663' ' ' THR . . . . . 0.974 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.63 -30.5 0.93 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.415 179.945 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.7 tp10 -60.38 -50.02 75.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 665' ' ' LEU . . . . . 0.807 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.32 -33.69 49.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -62.23 -48.23 80.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 667' ' ' ASN . . . . . 0.485 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.1 m-20 -64.79 -51.87 59.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 668' ' ' ALA . . . . . 0.695 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -50.96 -38.3 49.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 669' ' ' LEU . . . . . 0.885 HD21 HG21 ' A' ' 31' ' ' VAL . 1.7 mt -66.54 -44.88 81.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.67 -52.44 63.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -60.96 -28.31 68.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 672' ' ' LEU . . . . . 0.748 ' HG ' HD12 ' B' ' 676' ' ' ILE . 1.6 tp -74.95 -50.88 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 673' ' ' ALA . . . . . 0.689 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -68.76 -18.77 64.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.942 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.9 mtm180 -71.23 -33.35 69.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 675' ' ' THR . . . . . 0.848 HG21 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -106.3 -9.35 16.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 -179.969 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 676' ' ' ILE . . . . . 0.856 HG21 HG13 ' B' ' 618' ' ' ILE . 6.2 mt -96.29 -55.15 6.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 677' ' ' SER . . . . . 0.683 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 35.5 t -44.57 -29.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.989 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 678' ' ' GLU . . . . . 0.564 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -64.42 -29.35 70.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 679' ' ' ALA . . . . . 0.526 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.67 -28.07 0.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -44.23 -83.36 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.528 1.143 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 681' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' B' ' 684' ' ' ALA . 39.2 mt-30 -120.93 -37.44 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.269 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 682' ' ' ALA . . . . . 0.564 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.76 -68.8 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 683' ' ' MET . . . . . 0.409 ' C ' ' O ' ' B' ' 682' ' ' ALA . 10.4 tpt -36.85 -30.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 684' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -89.22 -48.1 7.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 685' ' ' SER . . . . . 0.447 ' N ' ' O ' ' B' ' 682' ' ' ALA . 20.7 m -59.3 -85.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.044 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.9 t -166.54 157.78 12.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.16 154.91 27.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 91.07 -23.18 25.34 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 0.0 110.955 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 58.2 t30 -91.37 -48.77 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.288 -179.974 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 690' ' ' VAL . . . . . 0.599 HG23 ' O ' ' B' ' 690' ' ' VAL . 16.5 m -82.03 105.36 11.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 5.7 m -139.58 -51.92 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.984 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -61.68 -52.36 51.35 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.57 -50.37 60.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 17.3 m-85 -86.08 87.98 7.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 111.017 179.979 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.965 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.57 -47.63 66.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.2 t -68.83 -50.21 51.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 110.4 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.692 HD22 ' HB2' ' B' ' 642' ' ' ALA . 35.0 mt -53.63 -54.26 40.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.507 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -55.48 -36.74 66.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -65.84 -34.1 77.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -89.15 -39.29 13.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 1.024 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -61.69 -53.42 56.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -52.85 -35.05 46.47 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -77.45 -30.17 53.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 0.764 . . . . 0.0 109.252 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.602 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.5 t80 -72.63 -54.66 8.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.4 OUTLIER -38.14 -37.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.53 -42.87 82.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.602 HD12 ' HA ' ' A' ' 17' ' ' PHE . 20.1 mt -65.6 -46.0 90.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.549 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.5 m -60.42 -50.67 72.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.8 -55.96 27.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.537 ' CB ' HD21 ' B' ' 628' ' ' LEU . 0.6 OUTLIER -55.43 -50.58 69.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.735 HD13 ' HB3' ' B' ' 628' ' ' LEU . 12.3 tp -51.58 -45.05 62.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.2 ttpt -67.57 -39.23 84.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.94 -44.5 94.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.403 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.504 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 39.9 mm-40 -67.24 -44.46 79.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.285 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.663 HG21 ' HE2' ' A' ' 65' ' ' LYS . 8.0 mt -57.47 -54.18 34.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -38.69 69.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.405 ' OE1' ' ND2' ' B' ' 621' ' ' ASN . 14.5 mt-30 -57.58 -45.57 85.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.261 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.913 HG21 HD21 ' B' ' 669' ' ' LEU . 26.0 t -66.99 -50.53 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.442 ' OE2' ' HB3' ' A' ' 61' ' ' ALA . 44.3 mt-10 -50.41 -41.56 52.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -77.2 -51.59 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.004 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.459 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.58 -46.59 70.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.397 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.581 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.93 -31.66 41.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.67 -41.61 26.94 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.501 1.126 . . . . 0.0 111.007 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.406 ' O ' HG13 ' B' ' 611' ' ' ILE . 3.5 m -71.25 -32.91 69.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.742 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.572 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.4 mm? -66.63 -61.24 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.614 ' NE2' HG21 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -56.08 -16.05 4.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 110.332 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.94 1.2 80.31 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.46 1.1 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.803 ' NE2' HD12 ' B' ' 611' ' ' ILE . 19.5 tt0 -156.22 114.09 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.584 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 61.1 m95 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.579 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.06 -66.57 2.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 30.0 p -63.36 -39.33 94.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 110.376 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.778 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -56.34 -49.74 73.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.825 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -76.64 -60.78 2.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -39.41 -45.88 1.56 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.99 62.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.472 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.18 -28.84 43.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 50' ' ' ALA . 20.7 t -74.29 -37.34 45.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.5 t -65.98 -54.61 25.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.2 mtt-85 -55.44 -51.83 65.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 110.267 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.696 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.5 t80 -60.77 -45.66 93.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.537 1.148 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.511 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 7.3 mm-40 -55.46 -57.38 12.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -55.98 -28.31 56.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -81.83 -29.19 32.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.505 ' HB1' ' HE2' ' A' ' 65' ' ' LYS . . . -55.49 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.551 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.8 OUTLIER -63.18 -48.53 77.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.932 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -49.4 -44.42 45.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.46 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -71.09 -46.03 62.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.256 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.663 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.68 -30.96 57.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.4 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -73.14 -54.58 8.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.433 ' CD ' ' CD ' ' A' ' 70' ' ' GLU . 56.0 mm-40 -63.24 -21.57 66.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.549 ' HG ' ' CB ' ' A' ' 21' ' ' SER . 3.2 tp -71.51 -59.81 2.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.2 -52.02 65.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.5 pt-20 -47.67 -47.98 29.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.251 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 95.8 mt -70.82 -41.38 77.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.1 p -62.88 -26.8 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.462 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.3 m -91.97 -29.54 16.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.409 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.457 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.6 m-80 -50.89 -30.76 15.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 1.024 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.4 mm -72.58 -41.72 63.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.64 -41.59 81.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.9 mm-40 -73.48 -22.3 60.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.541 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -62.5 -24.25 67.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.37 18.73 6.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.554 HG21 ' HB3' ' A' ' 10' ' ' LEU . 2.4 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 109.337 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.803 HD12 ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -65.58 -55.87 15.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.24 -16.41 56.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.472 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -48.75 -53.02 20.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.351 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.693 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.2 -53.85 50.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.72 -30.96 35.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.036 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.472 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.42 -38.78 68.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.893 HG13 HG21 ' B' ' 676' ' ' ILE . 34.3 mm -60.55 -44.01 95.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -56.34 -57.93 10.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 110.307 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -59.05 -35.62 84.69 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.637 ' HB3' HG23 ' A' ' 31' ' ' VAL . 16.7 m120 -73.89 -32.19 63.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.777 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.878 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.6 t -64.49 -55.08 23.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.3 p -60.86 -37.46 82.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.358 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.595 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -51.99 -46.73 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.009 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.681 HD13 HD11 ' B' ' 669' ' ' LEU . 1.0 OUTLIER -72.93 -29.93 30.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.8 t-160 -60.11 -46.73 88.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.587 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 26.9 m -81.48 -47.67 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.735 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -42.85 -54.69 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.606 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -51.99 -44.39 64.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.4 t70 -66.36 -27.24 67.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . 0.468 ' C ' HD13 ' A' ' 20' ' ' ILE . 2.4 mm-40 -74.59 -48.35 27.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.541 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.49 -36.4 68.74 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.676 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.3 tptt -51.71 -36.42 46.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.759 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.475 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 41.1 mt-30 -67.14 -37.01 83.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.578 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.6 OUTLIER -75.53 -19.83 59.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.577 HD11 HG12 ' B' ' 654' ' ' VAL . 0.8 OUTLIER -62.84 -52.39 63.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.4 ' H ' HG22 ' B' ' 637' ' ' THR . 0.2 OUTLIER -71.66 -30.19 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.475 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 16.0 mtpp -78.29 -24.15 46.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.578 HD12 ' HB3' ' B' ' 635' ' ' SER . 18.7 mt -98.6 -12.69 20.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.745 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -39.46 6.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.421 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.9 -30.09 63.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.692 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -65.87 -19.73 65.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.935 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.9 m-90 -94.79 9.07 40.48 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 82.97 57.88 2.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 111.03 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.421 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.64 161.72 32.38 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.447 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.9 p -97.23 -17.67 19.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.001 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.73 18.59 56.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.16 144.17 29.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 0.723 . . . . 0.0 110.061 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . 0.418 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 20.8 pt-20 -60.34 -26.47 66.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.113 . . . . 0.0 110.283 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.53 -67.67 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.745 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -52.95 -32.67 47.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.462 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 4.5 mt-30 -57.73 -56.35 23.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.454 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -54.5 -24.45 31.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.935 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.7 t -80.17 -39.68 19.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.284 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.502 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -59.08 -55.03 40.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.518 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.2 pm0 -63.17 -38.34 90.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -66.73 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.776 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 39.5 t-105 -75.68 -55.43 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 108.022 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.019 ' O ' HG22 ' B' ' 663' ' ' THR . 9.0 t70 -64.28 -28.93 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.518 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.23 -89.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.427 ' H ' HG23 ' B' ' 661' ' ' THR . 52.1 p -50.88 -25.87 5.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.401 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.776 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.94 -83.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.019 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.6 -29.72 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -61.6 -47.1 86.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.927 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -80.53 -29.24 37.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . 0.423 ' O ' ' NE2' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -67.19 -46.49 73.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' B' ' 663' ' ' THR . 84.8 m-20 -66.88 -48.74 67.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.696 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -54.86 -34.53 63.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.913 HD21 HG21 ' A' ' 31' ' ' VAL . 2.0 mt -70.14 -42.79 72.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.482 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 6.9 mt-30 -65.5 -49.73 67.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.8 t30 -65.41 -27.93 68.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.652 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -75.13 -49.49 19.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.726 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -71.24 -16.99 62.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -72.79 -31.94 65.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.778 HG21 ' HB3' ' A' ' 49' ' ' ALA . 40.9 m -106.88 -10.46 16.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.411 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.893 HG21 HG13 ' B' ' 618' ' ' ILE . 6.0 mt -93.8 -55.18 6.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.693 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 43.5 t -43.66 -36.83 2.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 110.008 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.506 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -57.41 -21.01 33.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 110.32 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.586 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.442 ' O ' ' HB3' ' A' ' 12' ' ' GLN . . . -70.47 -48.33 56.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -68.26 -44.27 75.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.757 ' HB3' HG21 ' A' ' 80' ' ' VAL . 19.1 mt -59.85 -51.81 68.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.47 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -58.47 -48.47 80.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.442 ' HB3' ' O ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -55.95 -43.9 77.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.438 ' OE1' ' CE ' ' B' ' 638' ' ' LYS . 61.8 mm-40 -75.49 -38.53 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.623 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -63.65 -52.23 61.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.15 -31.89 12.25 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 0.0 111.059 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -82.33 -32.13 29.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.616 ' HA ' HD12 ' A' ' 20' ' ' ILE . 92.7 t80 -75.37 -56.24 4.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' PHE . 2.8 mt-10 -38.14 -32.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.246 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -72.47 -47.27 50.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.622 HG23 HD23 ' B' ' 628' ' ' LEU . 27.1 mt -57.02 -44.65 83.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.549 ' HA ' HD11 ' A' ' 68' ' ' LEU . 47.6 t -61.73 -50.78 71.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.172 . . . . 0.0 109.987 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.43 -48.76 67.91 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.442 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -64.08 -44.35 92.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 0.749 . . . . 0.0 109.278 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.683 HD23 HG13 ' B' ' 625' ' ' ILE . 4.6 mt -50.61 -38.68 47.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.779 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -73.21 -38.01 66.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.927 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.458 HG22 HE22 ' A' ' 27' ' ' GLN . 1.5 m -57.55 -44.21 85.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.566 ' N ' ' CD ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -68.85 -50.51 49.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.946 HG21 ' HE2' ' A' ' 65' ' ' LYS . 69.1 mt -51.91 -57.66 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.337 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -54.0 -41.94 68.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.35 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.511 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -53.93 -50.66 65.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.983 HG21 HD21 ' B' ' 669' ' ' LEU . 22.8 t -63.88 -55.88 19.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -46.92 -41.22 15.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.78 -55.71 5.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.015 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.553 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.35 -47.96 68.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.448 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.665 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.08 -25.47 8.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.17 -50.65 16.11 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.5 ' HB3' ' CB ' ' B' ' 611' ' ' ILE . 3.6 m -64.08 -39.39 93.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 0.77 . . . . 0.0 109.993 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.712 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.6 OUTLIER -60.0 -69.14 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.665 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.89 -19.12 2.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -86.04 0.48 87.59 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.565 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 19.1 tt0 -157.11 117.69 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.79 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.617 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 74.4 m95 . . . . . 0 C--N 1.325 -0.476 0 N-CA-C 107.988 -1.115 . . . . 0.0 107.988 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.617 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.588 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.85 -70.23 1.26 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.487 1.117 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.479 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -53.89 -27.72 32.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 0.78 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.813 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.77 -50.44 43.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 1.162 . . . . 0.0 109.317 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.059 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.23 -60.9 2.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.145 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.528 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.46 -39.43 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.494 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.09 -52.23 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.56 -29.87 52.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 1.059 HG23 ' O ' ' A' ' 50' ' ' ALA . 11.3 t -71.74 -55.19 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.528 HG23 ' O ' ' A' ' 51' ' ' GLN . 51.9 t -49.36 -54.43 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -55.67 -51.44 67.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.321 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.449 ' HE1' HD11 ' B' ' 665' ' ' LEU . 1.6 t80 -58.6 -45.14 89.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.474 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.3 OUTLIER -56.65 -56.76 17.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.421 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 7.6 mm-40 -53.33 -30.27 38.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.54 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -79.74 -28.45 40.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.542 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.59 -42.36 78.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.5 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.7 OUTLIER -70.48 -45.99 64.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.428 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -53.65 -44.74 69.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.546 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.4 -34.63 70.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.946 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -68.57 -31.81 71.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 40.3 tp60 -69.55 -54.0 16.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.448 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 7.3 mp0 -71.04 -26.44 63.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.779 HD23 ' HD3' ' A' ' 25' ' ' LYS . 18.3 tp -73.69 -44.1 57.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -72.13 -50.26 29.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.085 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.507 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -50.24 -47.02 55.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.507 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 74.7 mt -62.46 -52.23 62.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.2 m -55.95 -25.62 44.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.7 m -91.63 -27.44 18.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.396 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.421 ' N ' ' O ' ' A' ' 70' ' ' GLU . 5.0 m-80 -59.14 -23.32 62.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.623 HG21 ' HB2' ' A' ' 14' ' ' ALA . 10.5 mm -70.89 -53.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -52.52 -24.9 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -79.03 -25.81 43.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.43 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -65.84 -20.79 66.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.25 18.23 9.98 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.757 HG21 ' HB3' ' A' ' 10' ' ' LEU . 4.7 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.559 HD12 ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -70.3 -50.66 37.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.73 -20.08 47.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.553 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -48.46 -52.12 23.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.831 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -53.84 -54.17 42.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.83 -29.3 26.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 110.004 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.61 -39.56 64.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.937 HG13 HG21 ' B' ' 676' ' ' ILE . 36.4 mm -59.84 -43.38 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -55.67 -64.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.292 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.01 -32.67 42.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.685 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.0 m120 -76.02 -31.29 58.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 0.756 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.876 HG23 ' O ' ' B' ' 618' ' ' ILE . 40.3 t -68.41 -55.44 16.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 77.2 p -57.51 -38.05 74.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.447 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.92 -54.9 24.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.683 HG13 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -64.78 -29.29 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 10.9 t-160 -57.75 -52.55 64.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.596 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.4 m -79.14 -45.99 18.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 109.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.622 HD23 HG23 ' A' ' 20' ' ' ILE . 1.8 mt -42.17 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.593 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.77 -44.51 63.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.6 t70 -65.91 -27.3 68.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.153 . . . . 0.0 109.29 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -73.69 -51.81 15.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.485 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -66.75 -35.07 89.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.641 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.9 tptt -55.39 -32.5 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 0.779 . . . . 0.0 109.337 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -69.93 -26.42 64.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.329 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.609 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.89 -19.74 28.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.989 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -62.82 -51.5 66.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.41 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.66 -35.7 77.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 110.426 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.438 ' CE ' ' OE1' ' A' ' 13' ' ' GLU . 25.6 mtmm -75.27 -23.7 57.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.609 HD12 ' HB3' ' B' ' 635' ' ' SER . 10.1 mt -102.6 -4.28 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.576 ' HB1' ' CD2' ' B' ' 651' ' ' TYR . . . -47.01 -40.43 14.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.493 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -58.59 -31.55 68.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.737 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -50.86 -20.49 1.32 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.895 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.2 m-90 -102.12 -27.14 13.08 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' B' ' 641' ' ' ALA . . . -175.73 -73.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.493 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 177.1 36.3 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.469 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 57.7 p 58.46 151.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 83.2 -13.19 46.61 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.74 143.52 27.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 109.978 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.54 -37.97 42.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -48.28 -75.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.338 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.576 ' CD2' ' HB1' ' B' ' 640' ' ' ALA . 2.3 t80 -50.23 -36.03 29.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -57.68 -53.11 61.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.334 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.402 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.11 -23.84 48.53 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.895 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.9 t -79.78 -45.4 23.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.78 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.482 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -49.48 -49.15 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.706 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.1 mp0 -62.48 -35.74 80.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.402 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 39.3 mtmt -67.64 -33.03 74.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.776 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 35.0 t-105 -73.17 -55.82 5.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 107.995 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.049 ' O ' HG22 ' B' ' 663' ' ' THR . 0.9 OUTLIER -64.24 -29.11 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.309 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.706 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.92 -89.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.427 HG21 ' O ' ' A' ' 63' ' ' LYS . 71.8 p -49.74 -24.16 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.452 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.776 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -57.83 -83.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.049 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.45 -25.32 0.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.54 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 8.5 tp10 -65.9 -49.71 67.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.971 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.8 tm? -79.46 -24.27 42.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -73.19 -52.76 12.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.491 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -61.74 -40.86 96.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.491 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -60.69 -47.25 87.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.983 HD21 HG21 ' A' ' 31' ' ' VAL . 0.3 OUTLIER -57.77 -39.81 78.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.536 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 10.3 mm-40 -61.23 -53.21 59.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.1 t30 -69.82 -24.64 63.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.747 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.6 tm? -75.36 -43.28 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.711 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -81.31 -21.03 39.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.536 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 1.3 mmt-85 -67.46 -27.38 66.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.301 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.813 HG21 ' CB ' ' A' ' 49' ' ' ALA . 43.3 m -105.77 -9.57 17.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 110.393 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.937 HG21 HG13 ' B' ' 618' ' ' ILE . 9.3 mt -98.43 -52.77 8.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.519 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 15.5 t -44.32 -29.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.418 ' CD ' ' O ' ' B' ' 675' ' ' THR . 14.7 pt-20 -62.26 -28.31 69.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.831 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.32 -48.66 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.0 t -65.94 -29.62 70.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.48 HD22 ' HB2' ' B' ' 642' ' ' ALA . 17.8 mt -76.51 -56.24 4.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.94 -27.61 19.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.1 tm0? -68.6 -34.57 76.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 46.6 mm-40 -97.86 -48.5 5.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 1.03 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -52.51 -40.71 62.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.25 -37.71 94.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.507 1.129 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -73.72 -26.2 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.588 ' HA ' HD12 ' A' ' 20' ' ' ILE . 86.5 t80 -73.91 -54.32 8.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 111.001 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.98 -32.09 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.4 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -73.0 -44.86 60.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.588 HD12 ' HA ' ' A' ' 17' ' ' PHE . 25.3 mt -60.82 -46.85 95.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.694 ' HA ' HD11 ' A' ' 68' ' ' LEU . 1.5 t -60.83 -50.38 73.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.009 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.43 -57.47 19.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.835 ' HB3' HD21 ' B' ' 628' ' ' LEU . 19.8 t70 -55.93 -48.81 75.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.823 HD13 ' HB3' ' B' ' 628' ' ' LEU . 13.5 tp -51.49 -40.26 59.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.762 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 0.7 OUTLIER -70.05 -38.47 75.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -39.54 90.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.422 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.499 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 61.4 mm-40 -69.47 -47.61 63.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.973 HD13 ' HE3' ' A' ' 65' ' ' LYS . 1.1 mt -57.91 -49.46 81.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -59.24 -38.5 80.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -59.11 -46.0 89.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.934 HG13 HD12 ' B' ' 618' ' ' ILE . 24.2 t -67.35 -53.85 28.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.413 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 34.5 mt-10 -48.08 -37.48 15.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.85 -54.25 6.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.961 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.441 HG21 ' O ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -52.92 -43.01 65.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.405 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.671 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.3 -22.93 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.21 -49.72 54.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.523 1.139 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 3.3 m -64.33 -26.89 68.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.592 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -73.56 -69.48 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.696 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -51.33 -28.36 12.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -78.99 2.91 67.13 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.705 ' OE1' HD11 ' B' ' 611' ' ' ILE . 2.1 tm0? -157.09 118.76 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 0.746 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.632 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 78.4 m95 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 107.986 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.554 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.632 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -65.84 -70.4 1.11 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.496 1.122 . . . . 0.0 110.98 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.522 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.6 OUTLIER -60.04 -34.22 73.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 0.741 . . . . 0.0 110.369 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.789 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -56.45 -50.02 72.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.045 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.09 -61.12 2.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.497 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -40.54 -38.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.522 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -76.11 -44.57 37.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.453 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -64.23 -27.0 68.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 1.045 HG23 ' O ' ' A' ' 50' ' ' ALA . 3.4 t -76.3 -40.84 36.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.493 HG23 ' O ' ' A' ' 51' ' ' GLN . 19.8 t -61.56 -55.01 27.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 -56.14 -50.9 69.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.554 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 2.3 t80 -59.26 -46.77 87.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.147 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.456 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 5.0 mm-40 -56.29 -58.22 8.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.508 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.9 mm-40 -53.11 -28.77 27.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.28 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.564 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -83.26 -26.79 30.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.549 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.67 -61.15 2.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.647 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.18 -55.66 16.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.95 -35.16 14.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.521 ' NE2' HD21 ' B' ' 629' ' ' LEU . 0.0 OUTLIER -76.11 -38.93 56.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.329 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.973 ' HE3' HD13 ' A' ' 28' ' ' ILE . 1.0 OUTLIER -68.61 -41.04 80.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -61.22 -53.22 59.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.419 1.074 . . . . 0.0 110.249 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.678 ' OE1' HD11 ' A' ' 71' ' ' ILE . 1.7 tp10 -69.37 -29.1 66.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.878 HD12 ' CZ3' ' B' ' 658' ' ' TRP . 12.3 tp -73.98 -34.62 64.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.511 ' HB2' ' O ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -79.56 -51.9 8.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.266 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.483 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 7.1 pt-20 -48.25 -45.59 34.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.678 HD11 ' OE1' ' A' ' 67' ' ' GLU . 60.9 mt -65.02 -37.15 79.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.17 -27.09 67.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.1 m -90.92 -26.27 19.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -51.29 -44.15 61.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 1.03 HG21 ' HB2' ' A' ' 14' ' ' ALA . 6.0 mm -56.89 -50.03 76.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -51.71 -44.48 63.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -71.86 -23.47 61.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.61 ' CB ' ' HB1' ' B' ' 642' ' ' ALA . . . -63.7 -23.86 67.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.74 18.39 6.51 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.769 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.512 0.772 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.705 HD11 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -74.22 -54.09 8.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.84 -17.06 54.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.441 ' O ' HG21 ' A' ' 34' ' ' THR . . . -46.78 -51.77 15.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.668 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.12 -48.64 80.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.14 -29.6 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.982 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.48 -41.21 56.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.934 HD12 HG13 ' A' ' 31' ' ' VAL . 23.7 mm -59.35 -41.8 85.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . 0.493 HE22 ' HB1' ' B' ' 673' ' ' ALA . 0.3 OUTLIER -57.21 -62.82 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.52 -34.04 54.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.598 ' HB3' HG23 ' A' ' 31' ' ' VAL . 14.0 m120 -73.44 -39.45 64.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 0.772 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.915 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.4 t -57.28 -54.34 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.349 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -61.3 -38.74 87.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.529 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.1 OUTLIER -50.92 -46.05 60.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.985 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.633 HD13 HD11 ' B' ' 669' ' ' LEU . 0.9 OUTLIER -73.2 -29.92 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.3 t-160 -60.43 -46.24 90.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.569 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 8.7 m -81.58 -47.58 12.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.835 HD21 ' HB3' ' A' ' 23' ' ' ASP . 1.0 OUTLIER -43.43 -55.95 3.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.521 HD21 ' NE2' ' A' ' 64' ' ' GLN . 0.8 OUTLIER -51.56 -45.5 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.85 -26.83 68.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.085 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . 0.449 ' C ' HD13 ' A' ' 20' ' ' ILE . 3.9 mm-40 -75.28 -47.28 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.496 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.32 -35.81 69.8 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 110.978 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.662 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.32 -32.55 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 13.1 mm-40 -70.74 -28.11 64.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.587 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.4 OUTLIER -86.86 -18.65 30.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.98 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.4 -53.38 53.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -71.72 -28.08 63.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 110.368 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 23.1 mtmt -79.86 -24.96 40.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.757 HD21 ' N ' ' A' ' 14' ' ' ALA . 16.9 mt -96.47 -14.81 22.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.617 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -46.75 -38.52 10.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.425 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -53.11 -32.28 46.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.61 ' HB1' ' CB ' ' A' ' 78' ' ' ALA . . . -61.61 -44.52 96.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.756 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.4 m-90 -66.01 -18.64 65.47 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.17 29.81 1.17 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.125 . . . . 0.0 110.991 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.425 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 120.5 177.07 15.8 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.617 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.5 p -113.55 72.38 0.78 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.449 0.735 . . . . 0.0 110.021 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 175.03 -32.79 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.531 1.144 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.03 142.38 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 109.968 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -49.16 -34.55 14.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.55 -69.63 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.612 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.3 t80 -54.62 -35.41 63.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.27 -54.17 49.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.46 -23.26 48.21 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.569 1.168 . . . . 0.0 110.986 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.756 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.4 t -80.67 -45.76 21.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.519 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.43 -46.41 56.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.68 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.14 -35.25 80.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.508 ' CB ' ' OE1' ' A' ' 67' ' ' GLU . 77.3 mttt -67.31 -37.78 83.9 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.878 ' CZ3' HD12 ' A' ' 68' ' ' LEU . 43.7 t-105 -68.9 -56.01 9.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 107.996 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.027 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -62.29 -32.46 73.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.68 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.34 -88.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.41 ' HA ' ' HB3' ' B' ' 664' ' ' GLU . 71.5 p -49.55 -27.08 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.397 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.773 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.7 -85.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.027 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.4 -27.35 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.395 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.564 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 42.0 tp10 -63.96 -49.2 73.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.95 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -77.6 -25.87 50.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -71.71 -49.21 41.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.098 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.478 ' ND2' ' O ' ' B' ' 663' ' ' THR . 81.1 m-20 -62.9 -51.27 67.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.554 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -50.96 -47.6 61.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.95 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -56.74 -43.56 80.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.533 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 5.9 mm100 -57.21 -52.8 63.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . 0.4 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.5 t30 -70.24 -24.96 63.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.789 ' CD2' HG22 ' A' ' 54' ' ' VAL . 2.1 tm? -75.91 -44.16 41.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.714 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.83 -22.62 39.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.533 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 6.6 mmt180 -68.63 -27.74 66.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.257 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.789 HG21 ' CB ' ' A' ' 49' ' ' ALA . 39.5 m -104.61 -10.51 17.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.398 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.931 HG21 HG13 ' B' ' 618' ' ' ILE . 7.6 mt -97.81 -51.62 10.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.668 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 92.6 p -43.52 -29.82 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.986 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.411 ' HG2' ' O ' ' B' ' 675' ' ' THR . 11.6 pt-20 -65.54 -35.39 80.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.542 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.417 ' O ' HG13 ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.75 -47.54 62.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 109.35 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -64.65 -39.96 94.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.123 . . . . 0.0 110.384 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.605 HD22 ' HB2' ' B' ' 642' ' ' ALA . 28.3 mt -65.41 -51.56 59.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.519 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -59.56 -37.77 79.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -32.36 70.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.418 ' HB2' ' CD1' ' B' ' 639' ' ' LEU . 4.8 mt-10 -95.04 -42.63 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.724 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.89 -52.48 60.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.94 -34.34 22.8 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -77.03 -30.08 55.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.65 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.4 t80 -74.88 -55.1 6.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.8 mt-10 -37.79 -36.68 0.2 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.06 -45.43 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.65 HD12 ' HA ' ' A' ' 17' ' ' PHE . 19.7 mt -61.89 -44.54 99.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 15.8 p -59.72 -46.27 89.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.59 -58.52 10.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.586 ' CB ' HD21 ' B' ' 628' ' ' LEU . 1.7 m-20 -52.4 -47.15 66.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.883 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.4 tp -54.39 -43.79 71.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.95 -36.85 78.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -58.42 -49.52 77.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.479 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 52.5 mm-40 -65.72 -43.31 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.282 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.753 HG12 HD21 ' B' ' 665' ' ' LEU . 57.0 mt -56.97 -55.4 20.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -55.9 -40.45 73.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.508 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.55 -44.68 73.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.875 HG21 HD21 ' B' ' 669' ' ' LEU . 26.0 t -67.68 -53.72 28.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.428 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 18.7 mt-10 -47.42 -39.33 15.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.79 -54.99 5.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.987 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.619 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.29 -47.62 65.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.748 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.39 -28.35 19.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.62 -48.56 22.75 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -66.4 -33.08 74.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.718 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -66.69 -65.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.748 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.46 -27.3 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.329 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.433 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.82 1.17 83.23 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.496 1.123 . . . . 0.0 111.026 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.578 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -143.25 102.8 4.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 0.742 . . . . 0.0 110.283 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.592 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 64.0 m95 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.184 . . . . 0.0 107.983 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.563 ' HB1' ' OE2' ' B' ' 678' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.592 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.46 -68.16 1.66 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.472 1.107 . . . . 0.0 111.012 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.0 p -57.29 -29.13 63.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.76 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.56 -43.62 72.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.052 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.01 -49.3 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.408 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.1 tm0? -47.74 -56.16 7.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.567 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -55.64 -44.49 77.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.498 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -62.61 -33.46 75.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 1.052 HG23 ' O ' ' A' ' 50' ' ' ALA . 16.2 t -77.44 -44.91 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.567 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -60.28 -52.37 62.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.535 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 20.1 mtt-85 -59.31 -44.7 92.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.551 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.5 t80 -63.95 -45.6 88.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 111.022 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.48 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.9 mt-30 -54.08 -58.57 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.273 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 22.2 mm-40 -51.99 -35.96 48.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.459 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.77 -28.58 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.641 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -60.63 -51.92 67.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.248 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 11.6 m-80 -58.82 -47.68 83.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.563 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.0 OUTLIER -53.07 -37.86 62.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.498 HE22 HD21 ' B' ' 629' ' ' LEU . 0.1 OUTLIER -73.14 -40.06 65.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 110.309 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.604 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -60.37 -32.7 71.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.9 tp60 -72.65 -53.67 11.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.437 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 40.7 mm-40 -59.94 -25.65 65.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.613 HD21 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -72.41 -57.16 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.1 t70 -62.64 -52.16 64.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.534 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.2 pt-20 -49.69 -48.1 49.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.282 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.534 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 79.5 mt -68.83 -42.21 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.68 -26.51 68.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 110.015 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.4 m -91.56 -26.28 18.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -58.0 -22.76 51.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.724 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.8 mm -74.75 -50.51 25.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.5 mtm-85 -55.79 -25.76 42.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -76.78 -27.97 55.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.543 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -64.32 -20.88 66.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.31 18.13 7.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 110.98 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.519 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.7 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.548 0.793 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.481 HG12 HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 35.1 tt0 -70.71 -51.37 27.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.06 -18.85 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.619 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.1 -51.46 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.884 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.25 -52.15 64.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.53 -30.04 39.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.986 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.73 -41.4 62.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.931 HG13 HG21 ' B' ' 676' ' ' ILE . 29.4 mm -56.96 -44.25 82.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.356 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 -57.97 -49.7 75.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.27 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.72 -36.56 93.47 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.445 1.091 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.614 ' CB ' HG23 ' A' ' 31' ' ' VAL . 33.6 m120 -74.67 -36.82 62.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.787 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.5 t -58.18 -55.79 20.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 37.9 p -62.03 -36.37 81.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.426 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.496 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.2 OUTLIER -51.79 -47.46 64.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.964 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.532 HG13 HD12 ' A' ' 24' ' ' LEU . 1.1 mp -71.7 -30.19 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.6 t-160 -60.5 -46.46 90.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.625 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 18.2 m -81.4 -48.21 12.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.1 mt -42.8 -55.04 3.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.681 HD11 ' HB2' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -52.86 -44.75 67.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -65.27 -27.96 69.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -74.62 -47.17 33.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.521 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -70.69 -35.86 67.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.652 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -56.08 -32.35 64.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -72.36 -21.83 61.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.317 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.877 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -92.91 -22.7 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.985 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -57.46 -51.71 68.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.431 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.22 -20.64 64.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.383 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 49.1 mtmt -86.23 -30.68 22.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.877 HD22 ' O ' ' B' ' 635' ' ' SER . 0.4 OUTLIER -93.52 -11.51 31.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.754 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.7 -45.34 9.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.445 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -54.36 -30.92 53.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.605 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -59.12 -24.17 62.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.926 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.7 m-90 -90.31 -1.35 57.91 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 109.91 7.44 27.23 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.445 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.71 179.64 18.97 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.579 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 4.3 p -106.64 -21.3 13.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -96.2 21.53 44.78 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 1.5 m -105.35 138.48 41.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -54.35 -29.2 47.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.46 -68.6 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.754 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -53.03 -33.83 53.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.102 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -56.42 -53.38 58.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.251 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.401 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -57.85 -24.54 54.12 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.926 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.7 t -79.57 -44.39 23.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.528 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.6 OUTLIER -52.55 -51.16 61.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.271 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.743 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.2 pt20 -65.97 -35.26 80.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 34.9 mttt -68.71 -28.96 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.652 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 8.8 t-105 -75.4 -56.06 5.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 108.034 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 0.99 ' O ' HG22 ' B' ' 663' ' ' THR . 16.6 t0 -66.76 -24.64 66.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.743 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.68 -86.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.317 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.563 HG22 ' HG2' ' A' ' 63' ' ' LYS . 70.1 p -51.06 -29.11 11.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.381 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.681 ' HB2' HD11 ' B' ' 629' ' ' LEU . . . -53.54 -84.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 0.99 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -43.38 -34.86 1.37 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.459 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 12.0 tp10 -55.5 -49.59 72.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.342 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.753 HD21 HG12 ' A' ' 28' ' ' ILE . 4.1 tp -77.74 -32.28 52.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -59.85 -41.45 91.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 75.5 m-20 -73.69 -43.01 60.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.345 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.551 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.09 -47.68 85.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.875 HD21 HG21 ' A' ' 31' ' ' VAL . 0.7 OUTLIER -59.1 -45.13 91.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -61.13 -53.25 59.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -63.07 -27.54 69.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.862 HD12 HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -72.57 -48.07 42.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.704 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -70.63 -20.31 62.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.412 ' HB3' ' NH1' ' B' ' 674' ' ' ARG . 4.2 mtm105 -71.64 -31.96 67.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.76 HG21 ' CB ' ' A' ' 49' ' ' ALA . 25.1 m -105.31 -9.24 17.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.377 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.931 HG21 HG13 ' B' ' 618' ' ' ILE . 5.8 mt -96.54 -53.09 8.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.884 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 33.5 t -44.56 -28.83 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.028 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.563 ' OE2' ' HB1' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -65.57 -22.91 66.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.517 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.646 ' O ' HG13 ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.81 -46.67 68.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 13.7 t -66.52 -29.14 69.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.421 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.834 HD13 HG23 ' A' ' 75' ' ' ILE . 16.2 mt -76.78 -56.17 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.421 ' HA ' ' HB3' ' A' ' 14' ' ' ALA . . . -53.89 -28.77 38.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -61.24 -41.14 96.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -98.14 -38.67 9.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.421 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -54.45 -54.26 43.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.27 -28.7 9.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 111.021 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -84.0 -31.6 25.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.785 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.668 ' HA ' HD12 ' A' ' 20' ' ' ILE . 80.4 t80 -69.79 -54.24 14.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 111.045 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -39.26 -37.81 0.46 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.235 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -41.34 89.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.668 HD12 ' HA ' ' A' ' 17' ' ' PHE . 21.5 mt -65.39 -45.99 91.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 14.3 p -58.86 -54.46 46.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 110.05 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.92 -49.94 60.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.483 1.115 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -61.23 -36.44 79.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 0.783 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.793 HD23 HG13 ' B' ' 625' ' ' ILE . 5.0 mt -61.47 -47.8 84.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -68.23 -33.87 75.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.742 HG22 HE22 ' A' ' 30' ' ' GLN . 1.3 m -61.12 -53.62 54.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.401 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.574 ' HB2' HD11 ' B' ' 625' ' ' ILE . 69.5 mm-40 -58.86 -46.19 88.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.11 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.3 mt -54.88 -49.69 68.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -61.24 -35.0 76.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.742 HE22 HG22 ' A' ' 26' ' ' THR . 0.0 OUTLIER -64.17 -35.69 81.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.952 HG21 HD21 ' B' ' 669' ' ' LEU . 12.3 t -75.72 -51.07 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -47.74 -42.1 24.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.4 t -74.97 -54.49 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.479 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.49 -41.57 63.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.426 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.695 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -58.25 -31.0 66.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.17 -51.29 20.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.427 ' O ' HG13 ' B' ' 611' ' ' ILE . 68.6 m -62.19 -33.78 75.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.544 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -66.51 -67.19 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.695 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.43 -19.38 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.79 2.26 88.29 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.515 1.135 . . . . 0.0 110.981 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.873 ' NE2' HD12 ' B' ' 611' ' ' ILE . 23.6 tt0 -158.54 117.68 3.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.78 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.576 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.1 m95 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.009 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.537 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.04 -70.59 1.18 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.431 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 50.3 p -52.47 -28.92 22.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 0.749 . . . . 0.0 110.376 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.993 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -69.28 -50.58 45.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.785 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.67 -60.26 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.69 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.32 -36.15 0.32 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.452 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.76 -43.69 18.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.98 -57.51 11.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.785 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -56.3 -53.25 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.69 HG23 ' O ' ' A' ' 51' ' ' GLN . 5.4 t -45.49 -55.53 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.51 -51.07 71.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.572 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.1 -35.2 64.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.464 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 7.9 mt-30 -62.31 -59.03 5.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -51.7 -31.01 24.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.527 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -81.89 -28.49 32.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.739 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -55.99 -46.4 78.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.543 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -65.45 -42.79 91.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.486 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.6 OUTLIER -56.14 -35.3 66.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.438 ' HA ' ' OE2' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -75.44 -39.45 58.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.739 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -62.3 -39.85 94.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.343 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 5.2 tp60 -66.51 -53.89 29.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.611 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -62.27 -23.56 66.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 14.6 mt -70.68 -56.92 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.561 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.5 t0 -64.37 -50.73 66.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.483 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 3.5 pt-20 -44.21 -42.29 6.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.083 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.611 HD12 ' HG2' ' A' ' 67' ' ' GLU . 15.6 mt -79.15 -53.99 12.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.52 -21.66 17.78 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.561 ' N ' ' O ' ' A' ' 69' ' ' ASP . 2.5 m -92.12 -31.62 15.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 110.425 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.49 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.9 m-80 -50.26 -55.16 16.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 109.287 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.834 HG23 HD13 ' A' ' 10' ' ' LEU . 2.2 mp -58.47 -44.84 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.41 -38.53 53.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.296 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -80.1 -19.26 47.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.522 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.74 -21.33 65.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.79 18.23 6.12 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.646 HG13 ' O ' ' A' ' 7' ' ' ALA . 1.6 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 0.766 . . . . 0.0 109.292 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.873 HD12 ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -70.3 -56.48 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.52 -16.37 59.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.479 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -50.91 -51.66 49.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.618 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.08 -49.94 72.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.92 -30.21 45.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.453 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.03 -40.76 62.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.964 HG13 HG21 ' B' ' 676' ' ' ILE . 35.5 mm -59.12 -46.79 91.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.35 -61.65 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.349 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.91 -33.76 64.23 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.572 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.1 m120 -75.38 -30.67 60.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.918 HG23 ' O ' ' B' ' 618' ' ' ILE . 28.1 t -67.54 -55.11 18.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 55.8 p -60.81 -36.89 80.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.474 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 38.1 m -52.0 -46.7 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.031 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.793 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -73.18 -30.27 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -58.98 -48.41 81.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.545 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -79.98 -47.02 15.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.003 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.545 HD23 HG23 ' A' ' 20' ' ' ILE . 3.3 mt -43.41 -55.35 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.757 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.53 -43.67 62.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.17 -28.2 69.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -75.19 -47.94 25.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.432 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -69.64 -35.72 74.72 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.14 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.3 tptt -54.19 -33.59 58.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 0.788 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -68.9 -26.38 65.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.47 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.93 -19.35 28.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.994 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -62.4 -51.75 66.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.415 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.05 -36.68 80.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 42.4 mtmt -73.77 -25.91 60.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.605 HD22 HG12 ' A' ' 75' ' ' ILE . 24.1 mt -95.39 -12.73 25.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.577 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.8 -44.33 19.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.4 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -51.88 -31.65 29.07 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.18 -19.96 49.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 1.103 . . . . 0.0 109.327 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.973 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.9 m-90 -95.23 -17.0 22.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 107.966 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.5 -14.09 3.96 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.463 1.102 . . . . 0.0 111.017 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.4 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 162.75 -171.55 38.59 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.477 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.9 p -116.96 66.45 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.36 -32.43 0.1 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.08 145.65 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.027 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.72 -34.14 37.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.53 -72.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 109.323 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.6 t80 -51.38 -32.6 26.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.37 -53.06 62.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.463 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -57.25 -23.8 49.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.121 . . . . 0.0 111.014 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.973 HG21 ' NE1' ' B' ' 643' ' ' TRP . 44.8 t -80.88 -42.61 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.537 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -52.99 -52.48 58.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.463 ' NE2' ' HA2' ' B' ' 653' ' ' GLY . 1.1 pt20 -61.73 -37.7 85.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.409 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 38.6 mtmt -65.96 -29.66 70.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.243 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.7 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 40.8 t-105 -74.22 -54.5 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.009 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.064 ' O ' HG22 ' B' ' 663' ' ' THR . 0.7 OUTLIER -63.46 -35.17 79.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.454 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -49.24 -86.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.486 HG22 ' HG2' ' A' ' 63' ' ' LYS . 52.3 p -50.13 -30.23 10.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.405 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.7 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.78 -84.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.064 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -45.68 -26.43 0.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.527 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 27.8 tp10 -64.89 -50.15 67.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.453 1.096 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.903 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.67 -24.75 44.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -71.48 -49.94 36.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.522 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -64.45 -40.85 96.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.335 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.572 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -62.42 -35.19 78.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.952 HD21 HG21 ' A' ' 31' ' ' VAL . 1.8 mt -69.61 -40.73 76.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -64.85 -54.14 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -59.79 -26.44 65.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.817 HD23 ' CG2' ' B' ' 618' ' ' ILE . 1.2 tp -73.96 -54.11 8.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.713 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -67.09 -19.57 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.43 -34.43 75.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.993 HG21 ' HB3' ' A' ' 49' ' ' ALA . 93.0 m -107.27 -9.14 16.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.964 HG21 HG13 ' B' ' 618' ' ' ILE . 5.1 mt -96.41 -53.51 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.618 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 24.8 t -44.69 -28.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.42 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -70.38 -32.91 70.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.34 -48.76 39.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 10.3 t -69.67 -34.19 73.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 10' ' ' LEU . 27.4 mt -67.61 -48.54 66.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -64.19 -28.31 69.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.35 -33.17 67.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.265 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.5 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.9 mt-10 -92.31 -47.66 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.806 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.74 -40.32 66.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -60.65 -44.42 97.87 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -67.67 -28.47 67.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 0.736 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.666 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.0 t80 -75.29 -54.63 6.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -39.32 -36.5 0.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.58 -43.06 81.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.666 HD12 ' HA ' ' A' ' 17' ' ' PHE . 15.2 mt -65.81 -42.66 92.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.274 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.9 ' HA ' HD11 ' A' ' 68' ' ' LEU . 6.6 t -61.91 -50.09 73.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.971 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.14 -45.71 96.0 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.9 -37.24 86.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 0.738 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.749 HD23 HG13 ' B' ' 625' ' ' ILE . 4.4 mt -58.51 -45.52 88.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.635 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 19.5 ttmt -70.46 -37.12 74.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.8 m -56.09 -42.75 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.393 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.59 ' HB2' HD11 ' B' ' 625' ' ' ILE . 59.4 mm-40 -72.42 -44.67 62.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.924 HD13 ' HE3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -56.35 -49.18 78.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.37 -42.74 96.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 50.7 mt-30 -56.52 -43.64 79.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.871 HG21 HD21 ' B' ' 669' ' ' LEU . 19.2 t -68.43 -54.38 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.34 -43.49 16.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.88 -54.23 8.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.973 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.807 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.7 -43.43 65.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.36 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.802 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -56.25 -29.74 61.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.03 -51.23 14.12 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' HG13 ' B' ' 611' ' ' ILE . 2.9 m -64.13 -32.93 74.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.577 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -66.99 -66.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.802 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -51.12 -21.57 2.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.68 -7.72 68.53 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.037 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.555 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.2 OUTLIER -135.64 103.61 5.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 0.745 . . . . 0.0 110.313 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.657 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 62.9 m95 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.558 1.161 . . . . 0.0 107.953 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.55 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.657 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -59.52 -68.77 1.52 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -60.37 -35.72 76.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 0.787 . . . . 0.0 110.359 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.871 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -59.64 -51.65 68.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.756 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -75.46 -60.78 2.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.628 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.4 OUTLIER -40.95 -39.54 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.284 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.524 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -72.56 -46.11 56.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.482 ' HB2' HD22 ' B' ' 671' ' ' ASN . . . -55.28 -60.19 3.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 109.249 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.756 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -55.57 -36.5 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.088 . . . . 0.0 109.278 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.628 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.1 t -59.88 -52.07 65.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.484 ' HD2' HG12 ' A' ' 55' ' ' VAL . 2.4 mpt_? -66.16 -49.45 67.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.327 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.72 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -57.36 -36.55 71.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.495 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.4 mm-40 -60.27 -60.04 4.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.437 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 5.4 mm-40 -53.92 -32.89 55.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.483 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.1 -29.64 57.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.513 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.55 -58.53 7.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.541 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -51.79 -55.62 18.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.622 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.0 OUTLIER -50.03 -34.24 20.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.924 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.566 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -78.05 -36.22 48.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.924 ' HE3' HD13 ' A' ' 28' ' ' ILE . 1.2 mpmm? -72.11 -32.62 67.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.481 ' HG2' ' OG1' ' B' ' 661' ' ' THR . 0.4 OUTLIER -77.46 -25.32 50.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.9 HD11 ' HA ' ' A' ' 21' ' ' SER . 12.2 tp -73.71 -35.76 65.17 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.7 t0 -79.13 -49.35 12.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.503 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 9.8 pt-20 -50.6 -46.76 58.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.503 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 54.7 mt -61.45 -43.69 97.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.8 p -63.92 -26.0 68.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 110.025 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.6 m -90.18 -26.16 20.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.45 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -56.76 -30.92 64.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.855 HG22 ' CG1' ' A' ' 80' ' ' VAL . 5.1 mm -65.07 -50.79 72.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -54.93 -28.35 50.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -78.92 -23.45 44.68 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.54 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -69.99 -19.29 63.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.37 19.42 7.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.855 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.45 ' O ' ' HB3' ' B' ' 614' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -66.01 -55.68 15.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.316 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -66.34 -24.7 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.807 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -54.72 -47.52 73.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.588 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.87 -50.32 72.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.22 39.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.449 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.33 -40.66 64.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.914 ' O ' HG23 ' B' ' 622' ' ' VAL . 27.0 mm -56.04 -42.21 71.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . 0.577 ' O ' HG23 ' B' ' 623' ' ' THR . 2.8 mm-40 -59.61 -48.98 79.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -66.87 -38.03 92.65 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.554 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.1 m120 -71.12 -31.4 67.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.914 HG23 ' O ' ' B' ' 618' ' ' ILE . 29.9 t -65.41 -53.98 33.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . 0.577 HG23 ' O ' ' B' ' 619' ' ' GLN . 81.8 p -59.96 -39.04 84.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.391 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 3.2 m -50.54 -49.04 56.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.749 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.19 -29.61 40.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.0 t-160 -59.15 -49.08 79.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.32 -46.62 15.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.048 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.641 HD23 HG23 ' A' ' 20' ' ' ILE . 3.0 mt -43.62 -54.22 5.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.632 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.36 -43.77 61.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.98 -28.26 67.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -73.96 -46.63 42.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 110.34 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.513 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -70.92 -35.96 65.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.534 1.146 . . . . 0.0 110.957 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.1 tptt -56.69 -33.02 66.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 0.736 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.43 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 15.0 mm-40 -68.64 -24.85 64.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.571 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -87.31 -33.54 19.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.002 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -45.31 -51.19 11.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.339 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -66.74 -25.22 66.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 110.405 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.5 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 3.2 mmmt -80.15 -33.15 38.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.585 HD11 ' N ' ' A' ' 14' ' ' ALA . 1.9 mm? -88.75 -16.85 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.614 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.35 -41.58 13.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.507 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.85 -28.96 62.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.234 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -61.66 -45.61 93.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.973 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.7 m-90 -64.76 -38.44 90.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 108.013 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.73 38.77 0.07 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.459 1.1 . . . . 0.0 111.016 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.507 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 114.59 172.92 17.79 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.606 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 3.0 p -109.85 68.71 0.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 0.0 110.045 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.76 -32.91 0.1 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -51.32 143.82 10.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -49.13 -35.53 16.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.68 -74.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.614 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.3 t80 -51.19 -33.34 27.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -58.43 -54.08 51.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.4 -22.81 39.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.434 1.084 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.973 HG21 ' NE1' ' B' ' 643' ' ' TRP . 31.2 t -80.89 -45.52 21.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.759 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.508 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -50.38 -44.24 54.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.285 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.682 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.42 -36.1 81.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 78.5 mttt -67.82 -31.04 70.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.81 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.3 t-105 -74.85 -54.86 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.003 ' O ' HG22 ' B' ' 663' ' ' THR . 2.7 t0 -64.97 -31.0 72.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.682 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.08 -88.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.622 HG22 ' HG2' ' A' ' 63' ' ' LYS . 69.9 p -49.18 -26.45 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.81 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.35 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.003 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.45 -26.0 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.501 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 51.1 tp10 -66.16 -50.15 64.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.331 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.89 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -78.21 -23.65 47.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -72.86 -50.89 21.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.501 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.1 p30 -64.28 -38.16 90.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.72 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -64.25 -38.44 91.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.871 HD21 HG21 ' A' ' 31' ' ' VAL . 1.4 mt -66.47 -40.16 89.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.403 ' OE1' ' HA ' ' B' ' 670' ' ' GLN . 2.8 mm100 -65.13 -52.82 53.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . 0.482 HD22 ' HB2' ' A' ' 53' ' ' ALA . 4.9 t30 -59.77 -27.75 66.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.761 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.7 OUTLIER -74.51 -54.12 8.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.324 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.688 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -66.58 -21.81 66.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.6 mtm180 -68.13 -33.42 74.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.871 HG21 ' CB ' ' A' ' 49' ' ' ALA . 89.2 m -106.41 -12.01 15.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.892 HG21 HG13 ' B' ' 618' ' ' ILE . 6.7 mt -95.24 -56.53 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 37.0 p -45.27 -34.64 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 110.009 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -24.33 65.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.499 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.01 -48.55 81.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.459 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -56.28 -51.23 68.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.387 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.65 HD22 ' HB2' ' B' ' 642' ' ' ALA . 85.5 mt -61.82 -56.68 16.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.494 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -53.19 -27.17 20.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.83 -39.78 87.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -98.11 -43.54 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.612 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -53.34 -49.52 66.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.03 -31.69 18.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 8.1 m-20 -80.35 -36.34 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 0.767 . . . . 0.0 109.337 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.744 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.0 t80 -63.38 -51.98 63.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.7 -35.08 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.448 1.092 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.81 -39.78 72.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.166 . . . . 0.0 110.252 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.744 HD12 ' HA ' ' A' ' 17' ' ' PHE . 12.2 mt -69.01 -43.5 81.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.86 ' HA ' HD11 ' A' ' 68' ' ' LEU . 2.6 t -57.52 -55.73 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.984 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -45.96 95.53 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.557 1.16 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.569 ' HB3' HD21 ' B' ' 628' ' ' LEU . 1.7 m-20 -60.47 -35.78 76.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 0.721 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.52 HD23 HG13 ' B' ' 625' ' ' ILE . 3.6 mt -64.22 -44.12 92.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -70.16 -34.7 73.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.404 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.8 m -59.73 -57.28 13.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 110.401 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -58.97 -44.82 91.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.683 HG12 HD21 ' B' ' 665' ' ' LEU . 19.4 mt -53.97 -43.39 57.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -64.2 -39.79 94.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.43 ' O ' ' HB ' ' A' ' 34' ' ' THR . 41.3 mm-40 -54.73 -50.54 68.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.279 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.9 HG21 HD21 ' B' ' 669' ' ' LEU . 38.3 t -64.18 -56.09 18.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.442 ' OE1' ' HB1' ' A' ' 61' ' ' ALA . 36.4 mt-10 -47.85 -36.89 12.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.73 -53.81 5.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.432 HG21 ' O ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.11 -45.59 68.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.748 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.03 -20.41 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.52 -49.58 60.31 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' ' HG3' ' A' ' 41' ' ' GLN . 13.5 m -66.22 -20.99 66.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.705 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -79.87 -70.14 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.748 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.43 -22.93 5.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.405 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -89.46 -2.56 76.32 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.967 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.669 ' OE1' HG21 ' B' ' 611' ' ' ILE . 26.6 mt-30 -148.5 110.23 4.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 0.747 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.626 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 64.6 m95 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 107.988 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.626 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.61 -67.48 1.81 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 23.6 p -57.66 -30.8 65.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 0.747 . . . . 0.0 110.374 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.644 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -65.49 -51.46 59.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.06 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -74.14 -51.01 16.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -46.78 -50.89 17.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -57.91 -53.67 55.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.456 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.45 -30.1 51.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 1.06 HG23 ' O ' ' A' ' 50' ' ' ALA . 24.4 t -74.69 -35.12 36.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.1 t -67.37 -55.0 19.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 -55.48 -50.08 70.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.596 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.9 t80 -62.2 -46.37 89.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.506 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 8.6 mm-40 -54.79 -58.07 9.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -55.19 -31.31 61.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.457 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -79.57 -28.6 41.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.707 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -55.79 -49.52 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.58 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.4 OUTLIER -63.29 -47.49 82.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.617 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.2 OUTLIER -54.28 -37.55 64.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.54 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -74.97 -35.32 62.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.326 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.651 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -69.94 -31.41 69.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -71.19 -50.77 29.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.404 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -73.19 -27.54 61.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 110.254 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.86 HD11 ' HA ' ' A' ' 21' ' ' SER . 8.7 tp -74.69 -37.87 62.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -76.2 -50.32 14.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -52.05 -46.65 65.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.506 HD12 ' HE3' ' B' ' 658' ' ' TRP . 80.8 mt -62.53 -41.02 90.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -66.54 -25.68 66.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.8 m -91.8 -25.4 19.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.413 ' N ' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -58.82 -22.82 59.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.612 HG21 ' CB ' ' A' ' 14' ' ' ALA . 9.9 mm -75.17 -51.71 20.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 3.2 mtm180 -52.39 -26.87 13.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -76.95 -26.0 53.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.259 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -68.41 -18.89 64.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.36 19.41 8.89 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.494 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.0 t . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.669 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -65.27 -41.49 94.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.316 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.79 -19.21 32.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.47 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -54.45 -50.01 68.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.901 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.91 -54.01 51.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.21 -28.77 19.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.21 -34.21 61.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.865 ' O ' HG23 ' B' ' 622' ' ' VAL . 36.1 mm -65.73 -45.9 90.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.438 1.086 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.49 -66.02 0.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.292 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . 0.404 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.48 -33.67 33.23 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.539 1.149 . . . . 0.0 110.968 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.683 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.0 m120 -76.35 -31.23 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.865 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.5 t -66.93 -55.8 16.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 27.5 p -63.54 -35.48 80.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.387 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.476 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 15.6 m -52.12 -43.09 63.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.52 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -71.13 -33.47 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.102 . . . . 0.0 109.282 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.2 t-160 -62.95 -48.48 78.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.638 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.3 m -75.4 -37.14 60.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.996 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.569 HD21 ' HB3' ' A' ' 23' ' ' ASP . 5.0 mt -57.47 -46.97 83.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.749 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -65.96 -33.75 76.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.31 -33.42 75.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 7.9 mm-40 -77.79 -39.44 43.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.469 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -73.2 -39.22 53.12 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.472 1.107 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.638 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -48.73 -38.46 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.491 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -65.82 -36.63 84.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 110.317 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.545 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.6 OUTLIER -74.34 -19.85 60.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.042 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.5 -52.79 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.47 -29.3 64.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 110.394 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 8.8 mtpp -80.03 -25.26 40.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.592 HD22 HD12 ' A' ' 75' ' ' ILE . 33.9 mt -95.49 -13.68 24.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.621 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.97 -30.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.414 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -64.71 -29.64 70.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.65 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -65.66 -18.93 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 13.7 m-90 -91.2 -38.25 12.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 108.014 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.27 65.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.414 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 77.2 145.88 2.22 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.3 p -79.73 154.86 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 0.757 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 79.36 -5.12 60.99 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.465 1.103 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.46 144.05 42.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 0.747 . . . . 0.0 110.021 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -49.42 -40.32 35.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.24 -75.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.621 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.4 t80 -51.58 -31.25 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.27 -54.65 44.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.78 -22.96 42.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.453 1.096 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 30.4 t -80.22 -43.39 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.539 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -52.7 -44.79 66.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 0.0 110.241 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.778 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.3 OUTLIER -67.25 -30.29 70.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 76.6 mttt -74.12 -27.54 60.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.749 ' NE1' HD23 ' B' ' 629' ' ' LEU . 65.8 t-105 -76.16 -56.79 4.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 108.012 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.052 ' O ' HG22 ' B' ' 663' ' ' THR . 1.9 p30 -64.26 -31.68 72.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.778 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -50.43 -89.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.617 HG22 ' HG2' ' A' ' 63' ' ' LYS . 62.9 p -49.93 -27.05 4.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 110.431 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.739 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.98 -85.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.238 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.052 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -43.23 -29.96 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.366 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.462 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 11.2 tp10 -60.16 -48.09 83.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.707 HD13 ' HA ' ' A' ' 61' ' ' ALA . 1.9 tp -80.65 -33.33 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.47 -40.23 90.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.487 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 2.6 p30 -76.53 -38.52 54.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.596 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -65.25 -45.66 83.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.9 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -61.19 -46.97 88.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.46 -52.45 65.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -61.8 -28.66 69.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.824 ' CD1' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.85 -45.09 53.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.73 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -73.67 -16.66 61.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -73.33 -33.17 64.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.644 HG21 ' CB ' ' A' ' 49' ' ' ALA . 52.2 m -104.51 -9.87 18.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.86 HG21 HG13 ' B' ' 618' ' ' ILE . 7.7 mt -96.42 -55.02 6.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.901 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 30.9 t -45.33 -30.73 1.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.513 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -61.26 -23.88 65.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 110.298 179.937 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.482 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.642 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -71.39 -41.75 69.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 10.9 t -75.15 -27.52 59.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 110.353 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.695 HD13 HG23 ' A' ' 75' ' ' ILE . 11.7 mt -74.99 -55.43 5.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.449 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -55.68 -31.79 62.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.433 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -62.16 -35.65 79.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.52 ' O ' ' ND2' ' A' ' 16' ' ' ASN . 0.7 OUTLIER -98.78 -31.61 11.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.601 ' HB2' HD11 ' B' ' 639' ' ' LEU . . . -70.8 -42.55 70.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.8 -34.43 15.14 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.474 1.109 . . . . 0.0 111.032 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.52 ' ND2' ' O ' ' A' ' 13' ' ' GLU . 7.1 p30 -83.68 -27.0 29.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.756 . . . . 0.0 109.304 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.66 ' HA ' HD12 ' A' ' 20' ' ' ILE . 93.6 t80 -75.82 -55.5 5.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.976 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 5.5 mt-10 -38.01 -32.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' PHE . 2.0 ttt180 -73.54 -40.92 63.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.727 HG23 HD23 ' B' ' 628' ' ' LEU . 16.7 mt -66.94 -41.94 88.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.747 ' HA ' HD11 ' A' ' 68' ' ' LEU . 7.1 t -61.76 -54.65 39.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 0.0 109.97 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -59.04 -41.06 96.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -67.09 -41.22 86.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.704 HD23 HG13 ' B' ' 625' ' ' ILE . 4.1 mt -56.74 -47.65 79.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -67.73 -38.87 84.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -57.79 -45.53 85.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.375 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.511 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 66.2 mm-40 -68.08 -42.72 79.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.594 HG12 HD11 ' B' ' 665' ' ' LEU . 2.8 mt -59.31 -54.34 35.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.123 . . . . 0.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -56.99 -39.89 75.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.508 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -55.32 -48.5 74.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.853 HG21 HD21 ' B' ' 669' ' ' LEU . 9.5 t -63.51 -54.02 37.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -48.64 -43.71 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 110.32 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.89 -54.76 9.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.5 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.01 -44.47 70.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.419 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.628 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -55.18 -22.24 16.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.2 -49.65 24.36 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.558 1.161 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.493 ' HB3' ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -68.52 -36.78 79.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 0.741 . . . . 0.0 109.985 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.597 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.8 OUTLIER -58.97 -70.97 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.628 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -49.74 -34.41 18.93 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.307 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -81.17 2.19 82.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 110.97 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.598 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -145.22 106.63 4.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 0.751 . . . . 0.0 110.318 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.625 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 73.1 m95 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 108.039 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.401 ' HB3' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.625 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -60.02 -68.01 1.88 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.0 p -55.82 -28.81 58.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.433 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.799 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.89 -53.31 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.899 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -72.03 -55.22 7.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.8 OUTLIER -40.19 -55.29 2.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.331 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -61.0 -51.35 69.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.413 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -55.2 -30.07 59.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.899 HG23 ' O ' ' A' ' 50' ' ' ALA . 57.4 t -72.64 -56.42 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 42.9 t -49.96 -54.74 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 mpt_? -54.2 -50.8 66.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.549 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.7 t80 -60.59 -44.57 96.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.498 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.5 mt-30 -55.07 -58.54 7.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.407 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 48.8 mm-40 -53.9 -34.01 58.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.606 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -75.51 -29.12 59.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.498 ' HB3' ' O ' ' A' ' 58' ' ' GLN . . . -56.63 -55.67 31.07 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.581 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.4 OUTLIER -55.62 -50.77 69.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.0 mmmt -49.83 -40.12 40.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.537 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -73.97 -36.48 64.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.251 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.542 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -70.52 -35.04 72.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -65.72 -55.31 17.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.412 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -68.67 -27.96 66.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.747 HD11 ' HA ' ' A' ' 21' ' ' SER . 8.5 tp -75.39 -46.4 33.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 19.7 t70 -67.81 -50.78 54.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.522 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.6 pt-20 -51.82 -48.22 63.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.63 HG23 ' HH2' ' B' ' 643' ' ' TRP . 46.6 mt -62.9 -51.85 66.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.4 ' O ' ' HG3' ' A' ' 76' ' ' ARG . 29.8 p -60.97 -18.98 60.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 12.3 m -93.51 -32.36 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.358 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -49.83 -54.29 20.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.695 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -54.04 -48.31 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.4 ' HG3' ' O ' ' A' ' 72' ' ' SER . 8.3 mtm180 -51.78 -41.24 61.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.314 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.8 mm-40 -76.45 -18.49 58.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.582 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -64.3 -21.83 66.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.6 19.0 5.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.642 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.1 t . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.509 0.77 . . . . 0.0 109.289 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.493 ' CG1' ' HB3' ' A' ' 37' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -68.75 -55.7 10.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.93 -15.85 56.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.452 ' O ' HG21 ' A' ' 34' ' ' THR . . . -47.56 -52.57 17.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.535 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.65 -48.35 79.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.47 -30.2 39.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.414 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.01 -39.33 61.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.878 ' O ' HG23 ' B' ' 622' ' ' VAL . 50.8 mm -60.64 -44.93 98.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.43 -60.13 3.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.75 -33.11 59.37 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.55 1.156 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.46 ' HB3' HG23 ' A' ' 31' ' ' VAL . 12.9 m120 -76.27 -36.7 58.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.878 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.6 t -60.18 -57.1 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.9 p -59.36 -34.61 72.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.511 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -54.71 -51.44 65.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.998 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.704 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -67.46 -30.93 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.9 t-160 -56.26 -52.74 63.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.604 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . 0.403 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.0 OUTLIER -78.91 -46.6 18.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.011 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.727 HD23 HG23 ' A' ' 20' ' ' ILE . 3.2 mt -42.2 -53.57 4.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.646 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.17 -44.98 61.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.9 OUTLIER -68.42 -26.92 65.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 109.348 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . 0.45 ' C ' HD13 ' A' ' 20' ' ' ILE . 3.2 mm-40 -74.54 -46.65 37.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.516 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.78 -37.22 57.41 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.469 1.106 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -53.63 -34.88 60.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 0.78 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.51 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 10.2 mm-40 -67.06 -26.15 66.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.276 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.589 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -84.07 -34.69 24.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.014 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -43.96 -52.45 6.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.441 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -63.36 -28.28 69.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.519 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 12.5 mttt -76.33 -44.96 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.601 HD11 ' HB2' ' A' ' 14' ' ' ALA . 1.6 mm? -76.0 -16.99 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.621 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.74 -35.94 4.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.506 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -61.39 -29.64 70.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -63.32 -26.22 68.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.955 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.2 m-90 -83.66 -35.92 24.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 107.984 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.99 41.15 0.15 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.506 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 115.84 160.66 12.5 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.549 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 3.8 p -101.03 57.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 0.77 . . . . 0.0 110.018 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . -171.15 -36.56 0.03 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.097 . . . . 0.0 110.997 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.84 146.97 0.7 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.475 0.75 . . . . 0.0 110.045 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -54.11 -33.17 57.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.95 -72.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.621 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 2.9 t80 -51.05 -33.46 25.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 4.0 mt-30 -58.27 -54.53 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.291 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.469 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -56.68 -21.77 37.21 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.955 HG21 ' NE1' ' B' ' 643' ' ' TRP . 24.1 t -81.43 -41.65 19.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.542 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -52.67 -51.1 61.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.471 ' O ' ' N ' ' B' ' 660' ' ' ALA . 3.9 pt20 -65.13 -41.53 94.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.418 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 62.0 mttt -61.81 -31.12 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.68 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 34.6 t-105 -73.41 -53.69 10.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 107.991 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 0.972 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -63.42 -30.91 71.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -52.77 -87.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.409 ' HA ' ' HB3' ' B' ' 664' ' ' GLU . 80.5 p -49.55 -25.02 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.369 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.68 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.21 -83.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 0.972 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.66 -27.92 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.606 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 26.8 tp10 -62.44 -49.94 73.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.772 HD13 HD12 ' B' ' 669' ' ' LEU . 2.6 tm? -75.37 -33.5 61.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -64.38 -54.45 32.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -56.5 -51.86 66.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.549 ' HB1' ' HA ' ' A' ' 57' ' ' PHE . . . -50.8 -44.2 58.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.866 HD22 HG22 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -59.43 -42.94 93.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 109.303 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.523 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 3.8 mt-30 -57.4 -52.63 64.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 1.8 t30 -70.54 -24.4 62.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.707 HD21 HG22 ' A' ' 54' ' ' VAL . 2.5 tm? -75.75 -46.01 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.751 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.82 -24.65 38.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.3 OUTLIER -64.8 -27.77 69.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 110.322 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.799 HG21 ' CB ' ' A' ' 49' ' ' ALA . 35.7 m -106.48 -10.87 16.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.848 HG21 HG13 ' B' ' 618' ' ' ILE . 8.4 mt -97.59 -54.53 6.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.535 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 30.4 t -41.66 -30.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.048 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.42 ' HG2' ' O ' ' B' ' 675' ' ' THR . 14.7 pt-20 -65.33 -39.33 92.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.543 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.0 109.324 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.631 ' O ' HG13 ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.7 56.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 15.1 t -69.07 -31.27 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.409 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.444 HD21 ' HB3' ' B' ' 641' ' ' ALA . 42.7 mt -70.42 -48.39 56.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.442 ' HA ' ' HB3' ' A' ' 14' ' ' ALA . . . -65.3 -28.41 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -36.34 84.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 68.8 mm-40 -97.91 -34.98 10.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.52 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -59.8 -50.2 74.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.28 -32.17 21.23 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -77.54 -31.01 53.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.632 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.7 t80 -74.03 -55.09 6.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.9 OUTLIER -38.27 -33.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.632 HD12 ' HA ' ' A' ' 17' ' ' PHE . 30.0 mt -57.24 -51.39 69.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.0 m -57.95 -44.94 87.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 109.975 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.65 -59.81 10.09 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 27.9 m-20 -55.13 -38.41 68.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 0.762 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.691 HD23 HG13 ' B' ' 625' ' ' ILE . 4.1 mt -54.87 -45.13 74.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.49 ' CG ' HD23 ' A' ' 68' ' ' LEU . 2.1 mtmm -66.37 -45.49 79.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.494 HG22 HE21 ' A' ' 27' ' ' GLN . 0.9 OUTLIER -52.32 -56.17 16.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.419 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.494 HE21 HG22 ' A' ' 26' ' ' THR . 28.4 mm-40 -53.75 -51.01 64.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.52 HD13 ' HE3' ' A' ' 65' ' ' LYS . 21.2 mt -51.09 -42.24 24.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.76 -41.88 99.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.472 ' HG2' ' O ' ' A' ' 26' ' ' THR . 59.2 mm-40 -54.67 -54.19 44.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 1.007 HG21 HD21 ' B' ' 669' ' ' LEU . 42.0 t -60.14 -57.75 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 -46.44 -41.15 13.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.2 -55.47 5.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.718 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.12 -47.88 68.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.623 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.9 -25.75 12.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.8 -47.9 30.5 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.435 1.085 . . . . 0.0 110.99 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.2 -33.07 73.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 0.0 109.974 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.663 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -66.01 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.623 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.7 -27.71 7.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.345 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.408 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.19 -0.37 82.93 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.595 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -141.24 103.94 4.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.603 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 70.3 m95 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 108.022 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.512 ' HB3' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.3 -0.629 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.603 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -59.4 -68.2 1.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.47 1.106 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 63.2 p -56.5 -28.45 59.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 0.795 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.798 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -71.48 -54.06 11.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.912 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.69 -56.83 5.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.515 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.9 OUTLIER -41.38 -53.46 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.51 -44.59 90.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.415 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -58.75 -31.76 68.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.912 HG23 ' O ' ' A' ' 50' ' ' ALA . 38.1 t -72.22 -55.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 25.4 t -49.34 -54.35 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.0 mtp180 -55.46 -50.0 70.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.583 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -59.84 -44.38 94.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.956 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.468 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.15 -57.51 12.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 110.293 -179.957 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 mm-40 -51.93 -36.02 47.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.637 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -71.35 -33.4 69.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.616 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.15 -55.06 37.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.437 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 10.1 m-80 -49.75 -53.68 23.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.254 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.13 -39.78 21.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.505 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.5 OUTLIER -70.53 -42.44 71.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.52 ' HE3' HD13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -53.65 -40.83 66.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.421 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 14.3 tp60 -67.97 -55.12 13.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.325 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.591 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.2 OUTLIER -58.53 -24.63 61.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.505 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 2.7 tp -72.1 -60.24 2.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.511 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.48 -50.59 72.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.164 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.523 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.5 pt-20 -45.72 -47.58 15.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.591 HD12 ' HG2' ' A' ' 67' ' ' GLU . 54.1 mt -74.72 -52.98 17.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -53.34 -24.81 12.97 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.8 m -91.52 -34.65 14.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.438 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.503 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -50.48 -26.31 4.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.52 HG21 ' CB ' ' A' ' 14' ' ' ALA . 16.0 mm -70.87 -55.73 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 0.0 109.265 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.436 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -55.87 -30.24 61.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.32 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -77.89 -25.31 48.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.529 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.75 -24.27 67.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.81 18.23 6.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.631 HG13 ' O ' ' A' ' 7' ' ' ALA . 2.1 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.479 HG12 HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.3 tt0 -70.92 -47.4 59.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.321 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.34 -22.93 40.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.718 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.04 -51.24 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.833 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -52.73 -54.25 36.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.85 42.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.937 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.513 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -71.46 -37.5 71.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.359 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.989 HG13 HG21 ' B' ' 676' ' ' ILE . 25.3 mm -61.43 -43.08 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -57.08 -59.6 4.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.15 -33.91 61.76 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.664 ' HB3' HG23 ' A' ' 31' ' ' VAL . 3.6 m120 -75.59 -31.41 59.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.873 HG23 ' O ' ' B' ' 618' ' ' ILE . 38.8 t -67.27 -55.22 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 69.7 p -59.82 -36.87 77.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.382 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.47 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 57.2 m -51.61 -49.0 63.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.691 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -71.5 -29.92 37.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.5 t-160 -59.65 -48.32 82.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.568 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 m -80.66 -45.2 17.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.485 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 2.0 mt -44.14 -56.29 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.591 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -52.18 -44.65 64.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -64.87 -27.77 69.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -74.88 -49.61 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.625 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -68.5 -34.82 80.06 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.64 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.86 -32.35 63.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 0.81 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -71.83 -22.58 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.803 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -89.79 -24.16 21.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.974 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.35 -52.01 64.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.418 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -66.74 -19.87 65.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.401 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 27.1 mtmt -86.82 -33.96 19.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.803 HD22 ' O ' ' B' ' 635' ' ' SER . 0.8 OUTLIER -89.01 -11.27 44.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.698 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.11 -45.16 11.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.444 ' HB3' HD21 ' A' ' 10' ' ' LEU . . . -53.89 -30.63 46.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.598 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.56 -24.15 63.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.976 ' NE1' HG21 ' B' ' 654' ' ' VAL . 20.1 m-90 -92.08 -15.12 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 108.003 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.36 -20.71 3.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 168.81 -179.73 41.46 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.698 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -108.58 68.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.751 . . . . 0.0 110.031 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 169.49 -31.15 0.16 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.56 145.13 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.961 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.01 -36.37 28.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.301 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.01 -71.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.509 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 3.6 t80 -52.22 -34.46 45.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 110.96 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -57.64 -53.71 55.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.401 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -55.99 -25.01 44.69 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.449 1.093 . . . . 0.0 111.039 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.976 HG21 ' NE1' ' B' ' 643' ' ' TRP . 38.5 t -79.11 -47.37 22.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.453 0.737 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.525 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -49.01 -39.43 26.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.741 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -71.39 -36.68 71.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 33.3 mtmt -67.56 -36.49 81.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.791 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 27.9 t-105 -67.48 -57.28 6.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.133 . . . . 0.0 108.023 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.05 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -64.61 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.741 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.87 -89.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 67.6 p -49.83 -25.81 3.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.791 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.53 -84.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.05 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.99 -28.13 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 110.413 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.637 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.6 tp10 -63.39 -50.92 67.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.273 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.985 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.9 tm? -77.34 -25.01 50.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -70.91 -52.34 20.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.473 ' ND2' ' O ' ' B' ' 663' ' ' THR . 79.4 m-20 -59.77 -52.63 64.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.583 ' HB1' ' HA ' ' A' ' 57' ' ' PHE . . . -49.89 -46.23 51.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 1.007 HD21 HG21 ' A' ' 31' ' ' VAL . 0.4 OUTLIER -60.42 -38.27 83.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.1 mt-30 -63.66 -52.03 62.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -71.13 -24.9 62.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.705 HD21 HG22 ' A' ' 54' ' ' VAL . 1.5 tm? -73.89 -41.98 61.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.747 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -82.9 -16.51 47.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.5 mmt180 -69.99 -28.56 65.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.798 HG21 ' CB ' ' A' ' 49' ' ' ALA . 31.8 m -105.55 -9.93 17.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.374 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.989 HG21 HG13 ' B' ' 618' ' ' ILE . 10.0 mt -96.52 -52.49 9.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.251 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.525 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 81.0 p -45.48 -29.42 1.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -65.03 -21.78 66.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.833 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.3 -48.38 14.21 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.9 t -66.22 -33.99 77.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.438 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.664 ' HB3' HG21 ' A' ' 80' ' ' VAL . 19.6 mt -69.18 -53.66 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.608 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -60.31 -26.84 66.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -34.44 75.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.263 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.1 mm-40 -98.44 -33.57 10.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.276 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.741 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -61.48 -56.53 19.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.39 -30.95 19.91 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.472 1.108 . . . . 0.0 110.951 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -78.32 -29.37 47.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.642 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.9 t80 -74.83 -56.41 4.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.416 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.16 -34.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.283 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -71.93 -48.64 43.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.642 HD12 ' HA ' ' A' ' 17' ' ' PHE . 31.4 mt -54.22 -50.43 55.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.359 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.503 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 2.0 t -58.09 -49.55 76.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -52.84 -59.81 8.82 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.476 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -55.82 -50.08 71.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.739 HD13 ' HB3' ' B' ' 628' ' ' LEU . 8.1 tp -48.51 -38.14 19.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.744 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -73.64 -36.82 65.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.514 HG22 ' NE2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -57.67 -45.84 85.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.399 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.591 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.0 mp0 -68.8 -50.17 52.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.771 HG21 ' HE2' ' A' ' 65' ' ' LYS . 74.9 mt -51.21 -51.36 23.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.56 -40.34 91.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.514 ' NE2' HG22 ' A' ' 26' ' ' THR . 32.0 mt-30 -58.22 -48.32 80.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.259 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.939 HG21 HD21 ' B' ' 669' ' ' LEU . 39.1 t -63.92 -54.34 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -47.33 -39.78 15.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.04 -53.09 7.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.981 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.723 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.25 -44.61 68.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.432 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.568 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.88 -30.38 33.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.79 -46.27 31.36 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.426 ' O ' HG13 ' B' ' 611' ' ' ILE . 12.7 m -68.14 -35.98 78.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.646 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -62.58 -64.48 0.91 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.698 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -51.39 -21.74 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -90.19 -1.03 76.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.505 1.128 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.647 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -139.99 99.75 3.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 0.755 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.647 ' CD2' ' O ' ' A' ' 41' ' ' GLN . 55.5 m95 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.008 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.49 ' CB ' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.647 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -74.07 -64.78 2.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.5 p -50.26 -27.13 5.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.361 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.664 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -76.75 -51.5 11.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.937 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -74.09 -59.31 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.097 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.579 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER -40.3 -43.08 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.446 ' HB1' ' CZ ' ' A' ' 56' ' ' ARG . . . -68.23 -51.74 41.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.49 -31.04 55.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.937 HG23 ' O ' ' A' ' 50' ' ' ALA . 9.4 t -72.63 -51.69 26.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.3 t -50.97 -54.43 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.446 ' CZ ' ' HB1' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -55.11 -53.26 58.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.355 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.659 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.3 t80 -58.97 -44.88 91.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.993 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.451 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -54.91 -56.82 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 110.302 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.431 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -56.11 -28.9 59.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.484 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.55 -29.17 33.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.598 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -55.94 -39.09 71.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.303 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.44 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 1.3 m-80 -71.59 -48.53 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.6 -44.01 46.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.769 HE22 HD21 ' B' ' 629' ' ' LEU . 0.2 OUTLIER -70.56 -44.48 67.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.771 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -55.1 -31.07 60.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.466 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 61.9 tp60 -71.98 -55.93 6.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.324 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.409 ' HG2' ' O ' ' B' ' 657' ' ' LYS . 0.3 OUTLIER -62.38 -24.39 67.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.744 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.7 tp -69.87 -59.67 2.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.41 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.88 -53.49 53.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.521 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.7 pt-20 -44.45 -47.11 9.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 110.264 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.56 HG23 ' HH2' ' B' ' 643' ' ' TRP . 80.8 mt -73.29 -41.03 57.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.42 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 1.7 p -60.62 -28.05 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.41 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -92.11 -31.5 15.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.421 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.404 ' HB2' ' HA ' ' A' ' 71' ' ' ILE . 3.1 m-80 -49.92 -29.57 8.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.741 HG21 ' HB2' ' A' ' 14' ' ' ALA . 9.6 mm -74.07 -44.34 50.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -39.4 63.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -75.46 -21.0 58.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.28 -21.95 66.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 105.69 18.94 10.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.664 HG21 ' HB3' ' A' ' 10' ' ' LEU . 4.8 t . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 109.271 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.624 HD12 ' CD ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -68.41 -55.47 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.55 -16.68 59.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.138 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.723 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -52.01 -51.65 55.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.724 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.77 -52.07 63.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.85 -29.87 43.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.997 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.463 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -74.45 -37.41 63.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.924 ' O ' HG23 ' B' ' 622' ' ' VAL . 49.6 mm -62.49 -47.01 95.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -56.0 -65.75 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -52.46 -33.08 39.48 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.48 ' HB3' HG23 ' A' ' 31' ' ' VAL . 6.7 m120 -76.1 -32.62 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 0.759 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.924 HG23 ' O ' ' B' ' 618' ' ' ILE . 37.3 t -65.69 -55.49 19.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.7 p -58.46 -39.55 80.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.555 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 23.7 m -50.76 -48.16 59.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.044 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.507 HG13 HD12 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.83 -29.99 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.1 t-160 -60.13 -46.11 90.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 5.2 m -81.97 -48.03 11.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.046 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.739 ' HB3' HD13 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -43.03 -53.65 4.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.769 HD21 HE22 ' A' ' 64' ' ' GLN . 0.8 OUTLIER -51.52 -43.75 62.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.05 -26.21 66.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -75.02 -45.11 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.4 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.7 -37.21 52.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.118 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.678 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.7 tptt -52.55 -35.99 54.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.5 mt-30 -67.28 -31.93 72.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.291 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.62 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -81.51 -19.39 42.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.012 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -63.03 -52.57 62.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -30.43 66.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 32.0 mtmt -79.13 -22.9 44.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.62 HD12 ' HB3' ' B' ' 635' ' ' SER . 13.5 mt -102.53 -10.19 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.708 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.85 -40.88 10.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . . . . . . . . . . . -55.96 -30.68 62.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.544 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -58.36 -22.33 53.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.898 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.2 m-90 -92.51 -16.42 25.8 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.73 -20.45 3.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 167.9 -176.09 42.59 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.432 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 5.2 p -111.98 67.6 0.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 0.771 . . . . 0.0 110.018 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 173.92 -33.03 0.11 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.1 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.01 142.12 12.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.0 tp10 -49.53 -35.44 20.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.5 -71.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.708 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.1 t80 -52.53 -34.59 50.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -56.8 -54.7 43.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.432 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -56.43 -24.8 47.46 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.984 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.898 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.9 t -79.88 -40.5 20.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.483 0.754 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.515 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -57.81 -50.46 73.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.432 ' NE2' ' HA2' ' B' ' 653' ' ' GLY . 5.7 pt20 -65.87 -44.72 84.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.409 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 44.0 mtmt -59.97 -26.7 66.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.678 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 41.1 t-105 -72.47 -54.26 9.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 108.022 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.04 ' O ' HG22 ' B' ' 663' ' ' THR . 0.5 OUTLIER -64.78 -39.17 93.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . . . . . . . . . . . -41.89 -85.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.25 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.519 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 39.0 p -52.21 -35.22 48.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 110.418 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.592 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -52.57 -83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.04 HG22 ' O ' ' B' ' 659' ' ' ASP . 1.2 t -43.92 -31.61 0.92 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.59 1.181 . . . . 0.0 110.435 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.7 tp10 -59.24 -48.62 80.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.679 HD21 HG12 ' A' ' 28' ' ' ILE . 4.2 tp -80.03 -30.61 39.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.32 98.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.7 p30 -74.31 -36.4 63.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.659 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -67.62 -43.75 79.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.939 HD21 HG21 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -63.14 -41.82 99.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -66.41 -53.72 32.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.32 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 48.1 t30 -61.32 -28.61 69.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.818 ' CD1' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.7 -46.09 48.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.74 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -72.09 -19.33 61.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.113 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -70.92 -31.16 67.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.664 HG21 ' CB ' ' A' ' 49' ' ' ALA . 32.6 m -106.26 -10.69 16.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.445 1.091 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.846 HG21 HG13 ' B' ' 618' ' ' ILE . 6.2 mt -95.66 -55.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.724 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 36.9 t -43.72 -29.59 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.516 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.39 -29.73 70.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.548 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.499 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.431 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -63.54 -46.64 85.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.438 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -75.64 -47.06 28.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 110.446 179.949 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.795 HD13 HG23 ' A' ' 75' ' ' ILE . 15.6 mt -55.77 -51.56 66.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.544 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -59.98 -28.32 67.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.431 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.23 -34.01 59.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.461 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 4.3 mt-10 -90.81 -56.44 3.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.563 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.17 -35.56 59.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.86 -44.48 81.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.96 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.461 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.8 p30 -76.52 -30.54 57.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 0.757 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.589 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.8 t80 -67.1 -52.78 37.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 111.053 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.29 -30.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -75.62 -41.07 55.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.337 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.614 HG23 HD23 ' B' ' 628' ' ' LEU . 16.6 mt -67.44 -45.49 85.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 1.015 ' HA ' HD11 ' A' ' 68' ' ' LEU . 3.3 t -61.65 -55.1 34.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.026 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.85 -46.46 92.36 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.465 ' OD2' HD21 ' B' ' 628' ' ' LEU . 43.8 t0 -62.98 -36.92 85.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 0.76 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.9 HD11 HD22 ' B' ' 629' ' ' LEU . 4.2 mt -59.33 -53.8 54.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 ttpp -61.68 -37.42 84.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.808 HG22 ' NE2' ' A' ' 27' ' ' GLN . 1.7 m -55.7 -56.52 19.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.376 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.808 ' NE2' HG22 ' A' ' 26' ' ' THR . 7.3 mm-40 -55.5 -47.69 75.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.25 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.546 HD11 ' HG ' ' B' ' 665' ' ' LEU . 1.1 mt -52.43 -44.83 44.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -42.78 99.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.42 ' O ' ' HB ' ' A' ' 34' ' ' THR . 32.3 mm-40 -55.62 -50.67 69.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.301 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.877 HG21 HD21 ' B' ' 669' ' ' LEU . 19.8 t -62.02 -56.48 17.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.419 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 19.2 mt-10 -47.53 -40.85 19.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.298 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -55.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.51 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.05 -41.96 65.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.638 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -55.81 -17.96 7.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.43 -59.73 6.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -59.55 -33.98 72.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.638 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -61.72 -71.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.644 ' NE2' HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -52.21 -21.36 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 110.35 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.67 0.67 80.36 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 111.021 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.671 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -148.61 113.7 5.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 0.0 110.338 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.671 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 58.6 m95 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 107.999 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.553 ' CB ' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.635 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -72.2 -66.51 2.07 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.534 1.146 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 40.3 p -51.25 -28.23 11.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 0.742 . . . . 0.0 110.403 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.753 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -75.3 -52.81 9.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.805 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -73.43 -58.04 3.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.607 ' N ' ' O ' ' A' ' 47' ' ' GLY . 1.1 tm0? -39.71 -51.86 2.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.287 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.4 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -62.71 -48.0 81.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.459 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.68 -27.96 66.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.16 . . . . 0.0 109.256 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.805 HG23 ' O ' ' A' ' 50' ' ' ALA . 59.9 t -74.2 -39.09 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.4 t -66.01 -53.17 40.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 -55.41 -49.84 71.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.256 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.538 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.2 t80 -62.9 -43.55 98.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 110.984 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.475 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 4.9 mm-40 -57.58 -58.99 5.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.27 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -55.44 -31.71 62.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.123 . . . . 0.0 110.308 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.65 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -77.56 -28.19 51.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.927 ' HB1' ' HZ2' ' A' ' 65' ' ' LYS . . . -56.46 -56.35 22.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.599 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -51.77 -51.92 52.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -50.52 -37.49 39.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.531 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.07 -36.47 61.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.927 ' HZ2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.61 -33.1 70.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -68.38 -54.02 20.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.331 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.42 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 0.3 OUTLIER -69.46 -28.89 66.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 1.015 HD11 ' HA ' ' A' ' 21' ' ' SER . 7.1 tp -74.72 -38.73 62.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.343 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -76.64 -49.42 16.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.49 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.2 pt-20 -52.44 -46.49 66.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.546 ' O ' HD12 ' A' ' 75' ' ' ILE . 29.6 mt -64.37 -48.78 83.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.107 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.9 p -59.81 -25.09 64.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.3 m -92.35 -27.34 17.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 110.413 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.4 m-80 -50.99 -55.95 14.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 1.055 HG22 HG11 ' A' ' 80' ' ' VAL . 1.3 mp -59.49 -46.71 92.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -49.66 -40.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.5 mm100 -80.17 -14.88 58.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.358 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.18 -23.88 67.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.63 17.58 6.45 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 1.055 HG11 HG22 ' A' ' 75' ' ' ILE . 1.4 p . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.534 HD13 ' O ' ' B' ' 611' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 55.9 tt0 -64.12 -48.33 76.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.08 -17.17 50.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.495 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -52.87 -52.39 57.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.653 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -53.82 -51.59 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.56 -29.55 26.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.021 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.08 -32.75 61.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.889 HG13 HG21 ' B' ' 676' ' ' ILE . 46.5 mm -68.65 -48.5 71.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -52.04 -65.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.296 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.95 -34.05 37.49 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.602 ' HB3' HG23 ' A' ' 31' ' ' VAL . 2.8 m120 -75.52 -31.59 60.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.775 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.801 HG22 HD22 ' B' ' 669' ' ' LEU . 25.6 t -66.85 -54.22 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 56.8 p -60.14 -37.87 81.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.435 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 68.4 m -51.77 -49.85 61.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 109.958 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.729 HG13 HD23 ' A' ' 24' ' ' LEU . 0.7 OUTLIER -69.19 -30.0 44.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.4 t-160 -58.51 -49.68 76.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.638 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.37 -46.33 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.614 HD23 HG23 ' A' ' 20' ' ' ILE . 3.1 mt -43.03 -55.15 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.338 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.9 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.62 -44.94 63.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -66.89 -26.95 67.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . 0.412 ' C ' HD13 ' A' ' 20' ' ' ILE . 2.6 mt-10 -74.71 -47.32 32.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.311 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.562 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.73 -35.88 66.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.634 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.6 tptt -56.66 -33.68 66.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 0.756 . . . . 0.0 109.34 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -68.99 -20.41 64.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.61 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -91.48 -34.74 14.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.025 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -43.18 -50.91 6.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.421 HG22 ' H ' ' B' ' 637' ' ' THR . 0.1 OUTLIER -65.76 -27.86 68.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.151 . . . . 0.0 110.416 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.506 ' N ' ' O ' ' B' ' 635' ' ' SER . 30.9 mtmt -80.72 -27.99 36.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.61 HD22 ' O ' ' B' ' 635' ' ' SER . 2.1 mm? -93.41 -11.79 31.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.626 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.25 -43.6 15.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.443 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -57.3 -31.09 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -58.92 -21.37 57.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.911 ' NE1' HG21 ' B' ' 654' ' ' VAL . 23.5 m-90 -95.6 4.96 52.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 108.03 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 102.74 8.96 41.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.443 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 136.98 178.28 15.7 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.585 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.3 p -104.78 -19.54 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 0.776 . . . . 0.0 110.01 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.2 21.38 42.59 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.98 133.67 52.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.981 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -50.85 -23.73 3.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -59.28 -70.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.626 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.5 t80 -50.9 -30.22 14.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 110.967 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.437 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 2.6 mt-30 -59.57 -56.59 20.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.468 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -54.67 -23.1 27.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.911 HG21 ' NE1' ' B' ' 643' ' ' TRP . 24.6 t -79.41 -42.54 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.508 0.77 . . . . 0.0 109.315 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.498 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -51.12 -55.05 19.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.621 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.9 pm0 -62.42 -36.59 82.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 21.1 mtmt -65.94 -28.55 69.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.759 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 47.7 t-105 -77.23 -56.28 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 107.996 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.044 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -63.66 -27.78 69.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.621 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.83 -90.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.442 HG23 ' H ' ' B' ' 661' ' ' THR . 44.9 p -50.67 -24.55 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.438 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.759 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.82 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.044 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.1 OUTLIER -45.77 -27.27 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.39 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.65 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 9.2 tp10 -62.94 -49.89 72.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.331 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.878 ' CD1' HD12 ' B' ' 669' ' ' LEU . 2.1 tm? -77.89 -26.7 49.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -69.62 -49.33 54.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' B' ' 663' ' ' THR . 82.3 m-20 -63.44 -50.68 68.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.538 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -51.37 -42.76 61.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.878 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -62.04 -41.73 98.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.525 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.2 mt-30 -61.21 -50.77 71.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -72.67 -25.31 61.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.666 HD21 HG22 ' A' ' 54' ' ' VAL . 1.2 tm? -75.95 -41.4 51.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.664 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -83.01 -16.65 46.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.525 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.0 OUTLIER -70.63 -29.76 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.753 HG21 ' CB ' ' A' ' 49' ' ' ALA . 39.8 m -104.32 -8.12 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.38 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.889 HG21 HG13 ' B' ' 618' ' ' ILE . 7.2 mt -97.84 -52.9 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.653 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 13.1 t -43.6 -30.08 0.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.986 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.427 ' HG2' ' O ' ' B' ' 675' ' ' THR . 13.7 pt-20 -63.69 -31.93 73.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.301 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.621 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.76 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.79 84.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -76.18 -41.35 49.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.397 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.792 HD13 HG23 ' A' ' 75' ' ' ILE . 12.3 mt -58.59 -55.93 28.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.588 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.19 -30.49 64.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -64.62 -35.37 80.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.54 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.1 mp0 -99.14 -36.15 9.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.97 -49.14 77.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.09 -31.19 8.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -85.65 -26.76 25.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 0.785 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.76 ' HA ' HD12 ' A' ' 20' ' ' ILE . 80.9 t80 -74.62 -55.85 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.965 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.5 -38.49 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.132 . . . . 0.0 110.309 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -66.01 -46.51 77.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.284 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.76 HD12 ' HA ' ' A' ' 17' ' ' PHE . 18.1 mt -58.88 -46.33 91.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 17.0 p -57.83 -55.29 36.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.57 -60.22 8.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.754 ' HB3' HD21 ' B' ' 628' ' ' LEU . 20.8 t0 -50.57 -50.79 52.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 0.778 . . . . 0.0 109.286 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.757 HD13 ' HB3' ' B' ' 628' ' ' LEU . 11.4 tp -50.17 -38.33 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.471 ' HD3' HD23 ' A' ' 68' ' ' LEU . 1.2 mmmm -72.15 -46.44 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -52.32 -39.97 61.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 110.401 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 36.3 mm-40 -71.18 -48.48 51.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.949 HG21 ' HE2' ' A' ' 65' ' ' LYS . 78.2 mt -53.85 -46.93 64.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -62.69 -41.8 99.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -55.08 -42.6 73.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.943 HG21 HD21 ' B' ' 669' ' ' LEU . 24.7 t -69.15 -55.1 16.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.4 ' OE1' ' OE1' ' A' ' 58' ' ' GLN . 1.8 mt-10 -45.87 -41.65 11.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.28 -55.26 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.979 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.451 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -53.1 -47.2 68.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.832 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.41 -34.38 47.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.03 -42.97 24.05 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -71.97 -20.87 61.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 0.769 . . . . 0.0 110.042 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.693 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -82.49 -61.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.832 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.05 -27.49 13.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.13 -2.44 80.55 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.546 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -136.94 99.82 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 0.799 . . . . 0.0 110.291 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 62.4 m95 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.547 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -65.11 -68.55 1.62 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.544 1.152 . . . . 0.0 110.972 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 44.8 p -58.61 -33.88 70.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 110.408 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.814 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -63.5 -53.76 46.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.722 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -70.14 -53.34 17.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.53 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.9 OUTLIER -46.66 -55.67 7.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.337 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.488 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -59.99 -22.55 62.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 50' ' ' ALA . . . -78.99 -56.19 4.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.722 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -61.78 -39.78 84.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.353 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.538 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.51 -51.78 68.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.538 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 1.1 mtt-85 -63.5 -42.9 98.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.632 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -64.64 -37.41 87.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.41 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.8 mm-40 -61.43 -52.13 65.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.424 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 mm-40 -59.97 -29.69 68.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.468 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -80.07 -28.92 39.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.52 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -55.46 -43.88 75.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.456 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 4.5 m-80 -60.34 -57.47 12.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.424 ' CE ' ' HA ' ' A' ' 60' ' ' ALA . 4.7 mtmt -48.14 -38.61 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.689 ' NE2' HD21 ' B' ' 629' ' ' LEU . 0.3 OUTLIER -74.57 -34.7 62.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.949 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -66.57 -30.49 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.423 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -76.81 -54.24 6.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.473 ' HG3' ' N ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -54.46 -29.94 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.526 HD13 ' OE1' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.04 -57.88 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.531 ' O ' ' N ' ' A' ' 73' ' ' THR . 5.2 t0 -63.77 -51.84 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.517 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.8 pt-20 -45.89 -47.33 16.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.718 ' O ' HD12 ' A' ' 75' ' ' ILE . 15.6 mt -74.95 -53.61 16.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.402 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 7.4 p -53.85 -23.53 12.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.004 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.531 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -92.69 -31.67 15.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.4 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.6 m-80 -49.45 -54.8 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.247 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.792 HG23 HD13 ' A' ' 10' ' ' LEU . 2.2 mp -59.34 -45.0 93.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.2 mmp_? -52.75 -39.71 62.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.324 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.0 mm100 -78.28 -18.05 55.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.81 -23.85 67.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.13 18.43 6.78 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.026 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.76 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.7 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.524 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.64 -52.38 57.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.318 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.14 -16.21 41.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.469 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -46.24 -52.51 12.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.82 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.51 -49.2 75.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.1 -29.89 46.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.992 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.451 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -75.23 -39.94 59.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.93 HG13 HG21 ' B' ' 676' ' ' ILE . 32.3 mm -61.59 -45.32 98.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -56.58 -62.6 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.48 -34.94 60.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.536 1.147 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.657 ' HB3' HG23 ' A' ' 31' ' ' VAL . 10.5 m120 -74.43 -33.29 62.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 0.783 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.87 HG23 ' O ' ' B' ' 618' ' ' ILE . 23.0 t -65.4 -54.95 22.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 76.3 p -59.21 -37.99 78.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.409 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.523 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.4 OUTLIER -51.93 -47.97 64.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 110.006 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.592 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -71.78 -30.29 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.4 t-160 -60.22 -46.88 88.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.572 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 16.0 m -81.11 -46.93 14.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.757 ' HB3' HD13 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -43.53 -54.55 4.81 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.689 HD21 ' NE2' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -51.74 -44.96 63.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 8.6 t70 -65.84 -29.61 70.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -72.83 -50.67 22.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.524 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -67.01 -36.86 91.55 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.4 tptt -55.37 -34.68 64.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 0.769 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.501 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 6.4 mm-40 -66.35 -25.56 66.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.775 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.05 -33.97 20.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.04 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -44.91 -51.65 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -62.48 -29.05 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.54 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 6.9 mttp -76.99 -40.28 47.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.775 HD22 ' O ' ' B' ' 635' ' ' SER . 1.7 mm? -82.41 -10.5 59.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.593 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -44.67 -45.15 9.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.525 ' HA ' ' HA2' ' B' ' 645' ' ' GLY . . . -58.84 -32.4 69.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -52.23 -21.64 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.942 ' NE1' HG21 ' B' ' 654' ' ' VAL . 27.2 m-90 -101.13 -26.32 13.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 108.004 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 179.53 -71.15 0.07 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.525 ' HA2' ' HA ' ' B' ' 641' ' ' ALA . . . 172.84 52.29 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.593 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 78.4 p 55.09 165.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 0.762 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 50.55 19.45 3.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 26.9 p -103.27 138.3 40.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 109.962 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 5.5 pt-20 -48.22 -43.01 31.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.276 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.3 -62.5 1.67 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.57 ' CD1' ' HA ' ' B' ' 640' ' ' ALA . 6.0 t80 -57.56 -30.77 65.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -60.95 -53.1 61.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 110.286 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.9 -24.4 49.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.942 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.3 t -80.09 -44.36 22.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.452 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -53.29 -46.48 69.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.69 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.45 -35.93 81.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.348 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -68.48 -28.41 67.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.833 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 18.3 t-105 -75.86 -55.35 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 107.987 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.013 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -66.37 -28.54 68.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.59 -89.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.447 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 44.8 p -49.93 -24.17 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.833 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.04 -83.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.013 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.25 -25.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.426 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 5.2 tp10 -65.46 -49.12 70.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 0.0 110.308 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.949 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.42 -25.14 42.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -71.39 -49.42 42.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.516 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -65.06 -39.46 93.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.632 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.97 -38.56 89.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.943 HD21 HG21 ' A' ' 31' ' ' VAL . 1.4 mt -67.32 -46.79 72.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.02 -53.27 60.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -59.65 -27.25 66.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.848 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.7 OUTLIER -73.67 -56.56 4.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.633 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -63.45 -17.21 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -71.13 -35.43 71.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.814 HG21 ' HB3' ' A' ' 49' ' ' ALA . 61.0 m -106.45 -9.18 16.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.382 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.93 HG21 HG13 ' B' ' 618' ' ' ILE . 4.5 mt -95.96 -53.73 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.82 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 22.9 t -45.5 -30.52 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.991 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -62.1 -24.04 66.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.345 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.575 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.507 ' O ' HG13 ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 12' ' ' GLN . . . -56.44 -48.54 76.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.608 1.192 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.522 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.18 -55.48 34.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 110.396 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.769 HD22 ' HB2' ' B' ' 642' ' ' ALA . 37.2 mt -59.67 -38.23 80.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.502 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -71.41 -28.24 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -74.4 -31.47 62.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.343 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 5.3 mt-10 -94.96 -49.96 5.32 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.797 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.19 -26.58 17.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -67.08 -49.8 50.86 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.524 1.14 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.48 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.5 p30 -66.55 -26.54 67.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.75 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.669 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.8 t80 -73.24 -55.08 6.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.63 -33.92 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.45 -42.7 64.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.669 HD12 ' HA ' ' A' ' 17' ' ' PHE . 28.0 mt -61.87 -47.47 93.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 36.3 t -59.9 -43.92 94.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 110.034 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.74 -60.32 7.09 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.734 ' HB3' HD21 ' B' ' 628' ' ' LEU . 44.0 t0 -52.61 -48.51 66.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 0.794 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 1.036 HD23 HD11 ' A' ' 68' ' ' LEU . 11.2 tp -51.84 -50.87 60.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.469 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -61.94 -43.12 99.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.325 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.449 HG22 HE21 ' A' ' 27' ' ' GLN . 1.2 m -52.69 -52.52 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.361 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.449 HE21 HG22 ' A' ' 26' ' ' THR . 22.6 mm-40 -61.45 -43.03 99.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.564 HG12 HD21 ' B' ' 665' ' ' LEU . 64.5 mt -57.12 -37.83 57.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -68.52 -39.91 81.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.435 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 40.9 mm-40 -54.9 -47.68 74.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 0.0 110.268 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.9 HG21 HD21 ' B' ' 669' ' ' LEU . 48.4 t -64.76 -54.25 32.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.426 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 26.6 mt-10 -46.93 -38.88 11.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -53.54 6.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.019 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.438 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.1 m -52.42 -46.8 66.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 110.412 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.765 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.81 -29.97 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.61 -48.25 22.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -66.46 -34.1 77.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.588 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.1 mm? -65.28 -65.4 0.68 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.765 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.64 -24.47 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.37 1.64 82.36 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.536 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -143.09 100.09 3.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 180.0 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.548 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 61.6 m95 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -62.54 -67.48 2.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.033 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.5 p -56.87 -29.98 63.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 0.723 . . . . 0.0 110.425 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.773 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -70.2 -51.63 29.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.738 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -69.64 -52.91 21.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.522 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 1.8 tm0? -46.68 -56.44 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.343 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.517 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -59.15 -23.58 62.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.269 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.579 ' HB3' ' O ' ' A' ' 50' ' ' ALA . . . -78.36 -58.12 3.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.738 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -59.33 -40.01 80.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.543 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.94 -51.75 69.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.543 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.2 OUTLIER -61.8 -43.51 98.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.571 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -65.68 -39.23 91.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.969 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.521 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.5 mm-40 -57.99 -59.08 5.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.422 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 44.4 mm-40 -54.04 -33.35 57.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.538 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.96 -28.91 43.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.81 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.5 -48.67 76.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.527 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.7 OUTLIER -61.99 -48.85 78.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.362 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.505 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.1 OUTLIER -50.01 -36.53 28.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.709 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.22 -43.74 55.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.238 -179.946 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.81 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.87 -37.75 74.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.404 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 6.8 tp60 -66.62 -54.34 24.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.426 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -62.63 -25.28 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 1.036 HD11 HD23 ' A' ' 24' ' ' LEU . 12.3 mt -70.88 -54.14 12.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.474 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -66.75 -51.54 54.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.7 pt-20 -46.62 -46.48 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.589 HG23 ' CH2' ' B' ' 643' ' ' TRP . 78.3 mt -71.93 -45.03 66.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.8 p -60.54 -25.31 66.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.474 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.23 -29.2 17.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.391 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.462 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.2 m-80 -52.77 -26.97 15.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.797 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.7 mm -72.9 -45.84 54.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.418 ' N ' ' CD ' ' A' ' 76' ' ' ARG . 1.2 mpt_? -56.02 -38.75 70.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.318 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -76.4 -21.58 55.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.555 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -64.15 -19.93 65.64 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 109.85 18.36 8.95 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.565 HG21 ' CB ' ' A' ' 10' ' ' LEU . 2.6 t . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.51 0.77 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.48 HG12 HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -70.8 -57.91 4.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -78.92 -17.23 55.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.441 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -45.73 -49.67 14.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.6 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.52 -51.1 70.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -30.65 36.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.97 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.13 -39.65 65.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.854 ' O ' HG23 ' B' ' 622' ' ' VAL . 23.9 mm -59.71 -44.52 93.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -56.48 -57.95 10.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -57.67 -37.96 85.77 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.507 1.129 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.661 ' HB3' HG23 ' A' ' 31' ' ' VAL . 24.1 m120 -71.99 -33.61 68.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 0.76 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.854 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.7 t -64.25 -53.64 40.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 65.9 p -61.59 -38.25 86.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.448 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 0.4 OUTLIER -50.59 -48.31 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.95 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.549 HG13 HD12 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -70.36 -29.79 40.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.1 t-160 -60.76 -46.82 88.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.596 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.2 m -81.27 -47.88 12.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.965 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.911 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.6 mt -43.13 -54.33 4.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.618 HD11 ' HB2' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -53.0 -45.49 67.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.98 -26.28 68.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -75.6 -49.8 17.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.501 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -68.4 -35.83 82.84 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.8 tptt -56.51 -32.41 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -70.77 -22.79 62.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.699 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.4 OUTLIER -90.7 -30.21 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.964 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -48.82 -51.36 29.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -21.74 65.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.413 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 33.2 mtmt -84.57 -29.26 26.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.699 HD22 ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.27 -14.92 24.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.757 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.83 -36.89 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.531 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -61.72 -28.99 69.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.769 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -61.38 -40.26 93.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.938 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.0 m-90 -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 108.007 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 118.66 60.9 0.28 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.21 151.1 27.77 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.476 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 6.2 p -89.95 -16.77 29.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.518 0.775 . . . . 0.0 109.96 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -98.68 19.52 54.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -103.15 139.62 38.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 0.764 . . . . 0.0 110.006 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.05 -32.41 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.757 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 6.8 t80 -50.26 -35.27 26.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -56.55 -54.13 49.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.68 -23.58 44.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.448 1.093 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.938 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.2 t -80.19 -46.66 21.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 0.774 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.504 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -49.58 -41.24 41.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.306 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.754 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -70.02 -35.6 74.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.266 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -69.47 -31.64 70.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.656 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 32.1 t-105 -72.81 -54.36 9.05 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.046 ' O ' HG22 ' B' ' 663' ' ' THR . 0.8 OUTLIER -67.97 -27.87 66.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.754 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.94 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.505 HG22 ' HG2' ' A' ' 63' ' ' LYS . 49.4 p -49.45 -31.04 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.656 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.93 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.046 HG22 ' O ' ' B' ' 659' ' ' ASP . 1.4 t -43.54 -33.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.406 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.538 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 9.3 tp10 -57.18 -48.87 77.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 110.302 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.752 HD13 ' HA ' ' A' ' 61' ' ' ALA . 3.9 tp -78.8 -29.61 44.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -62.57 -40.01 95.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.494 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.9 p30 -76.39 -36.22 58.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.571 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -67.48 -44.39 78.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.9 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -62.13 -45.91 91.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -61.14 -53.84 51.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 3.2 t30 -59.98 -29.88 68.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.776 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -73.48 -42.32 62.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.667 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -77.14 -16.91 58.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.6 mtt180 -72.92 -31.12 64.42 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.319 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.773 HG21 ' HB3' ' A' ' 49' ' ' ALA . 99.7 m -105.94 -8.71 17.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.378 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.81 HG21 HG13 ' B' ' 618' ' ' ILE . 17.5 mt -98.52 -54.05 7.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.6 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 45.2 t -44.66 -29.79 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.429 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 15.9 pt-20 -61.29 -26.93 68.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.465 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.436 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.57 -47.42 69.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.468 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -70.34 -49.42 49.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.395 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.764 HD22 ' HB2' ' B' ' 642' ' ' ALA . 77.5 mt -57.37 -40.61 78.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.436 ' CB ' ' O ' ' A' ' 7' ' ' ALA . . . -68.95 -30.96 69.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 tm0? -74.77 -30.06 61.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.465 ' OE1' ' NZ ' ' B' ' 638' ' ' LYS . 8.7 mm-40 -92.9 -46.8 7.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.294 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.641 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.77 -48.96 69.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.26 -31.99 50.62 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 111.032 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -82.79 -26.94 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.576 ' O ' ' N ' ' A' ' 20' ' ' ILE . 93.1 t80 -72.96 -55.2 6.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -39.0 -35.22 0.19 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.96 -42.1 81.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.27 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.576 ' N ' ' O ' ' A' ' 17' ' ' PHE . 29.3 mt -65.7 -46.29 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 33.3 p -59.73 -50.82 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.033 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.56 -56.95 21.48 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.554 ' CB ' HD21 ' B' ' 628' ' ' LEU . 8.9 m-20 -52.97 -50.27 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.276 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.883 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.7 tp -52.14 -38.44 57.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.412 ' HA ' ' HZ1' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -73.5 -35.07 65.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.499 HG22 HE22 ' A' ' 27' ' ' GLN . 1.3 m -60.45 -44.08 96.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.552 ' N ' ' CD ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -69.04 -49.59 56.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 36.2 mt -52.44 -49.45 43.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.93 -41.73 92.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.572 1.17 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 -56.36 -42.31 77.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 110.311 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.889 HG21 HD21 ' B' ' 669' ' ' LEU . 28.7 t -67.94 -55.35 17.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -46.26 -37.19 6.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 3.6 t -80.82 -54.51 5.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.496 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -53.19 -42.96 66.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 110.406 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.751 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.03 -26.22 10.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -51.97 -53.5 29.96 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.499 1.125 . . . . 0.0 111.009 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 16.9 m -60.4 -27.01 67.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 0.0 110.016 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.61 HD13 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -74.37 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.751 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.67 -17.1 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.84 2.97 87.84 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.507 1.13 . . . . 0.0 111.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.878 ' NE2' HD13 ' B' ' 611' ' ' ILE . 20.7 tt0 -158.74 116.12 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 0.765 . . . . 0.0 110.267 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.594 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 45.8 m95 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.151 . . . . 0.0 107.979 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -63.09 -68.46 1.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.444 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 67.5 p -52.26 -29.04 21.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.768 . . . . 0.0 110.385 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.788 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -71.01 -49.89 40.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.722 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.57 -59.81 2.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.56 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.1 OUTLIER -40.77 -37.7 0.8 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.475 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.2 -45.46 33.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.46 -59.52 4.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.722 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -57.03 -39.62 67.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.6 t -56.85 -52.28 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -50.68 65.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.705 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.26 -36.11 65.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.476 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.4 mm-40 -60.53 -57.55 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.509 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 5.0 mm-40 -55.75 -26.63 46.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.463 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.98 -28.28 29.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.351 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.44 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.07 -59.92 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.249 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.704 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.17 -45.52 61.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 5.2 mmmt -51.57 -39.27 57.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 109.335 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.434 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.3 mt-30 -74.09 -40.51 62.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.427 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -56.68 -43.09 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -66.28 -54.72 21.53 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.277 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.598 ' OE2' HD11 ' A' ' 71' ' ' ILE . 2.5 mm-40 -56.8 -29.08 62.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.66 HD21 HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -70.99 -56.63 5.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' THR . 2.6 t0 -63.51 -52.78 59.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.086 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -47.76 -47.86 30.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.598 HD11 ' OE2' ' A' ' 67' ' ' GLU . 77.7 mt -70.22 -43.85 78.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.81 -27.03 67.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.958 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.91 -31.33 15.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -51.26 -34.29 32.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.799 HG22 ' CG1' ' A' ' 80' ' ' VAL . 13.0 mm -63.39 -51.95 64.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mtm180 -52.87 -26.15 13.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -81.96 -23.84 35.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.274 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.663 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -66.52 -20.32 66.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.3 12.49 10.78 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.799 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.878 HD13 ' NE2' ' A' ' 41' ' ' GLN . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -57.83 -33.39 68.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.232 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.06 -24.33 30.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.352 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -54.07 -51.13 65.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.343 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.588 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.83 -49.74 75.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.48 -30.08 39.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 110.005 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.496 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.21 -40.05 62.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.868 ' O ' HG23 ' B' ' 622' ' ' VAL . 17.9 mm -60.05 -43.95 93.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -54.92 -58.36 7.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.42 -40.69 94.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.475 1.109 . . . . 0.0 110.952 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.623 ' HB3' HG23 ' A' ' 31' ' ' VAL . 15.9 m120 -67.87 -35.98 79.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 0.782 . . . . 0.0 109.273 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.868 HG23 ' O ' ' B' ' 618' ' ' ILE . 27.8 t -60.72 -53.88 42.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.338 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 66.9 p -61.47 -37.73 84.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.418 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.486 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -51.83 -48.35 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.994 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.697 HD13 HD11 ' B' ' 669' ' ' LEU . 1.1 mp -71.28 -29.98 38.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.2 t-160 -60.75 -47.06 87.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 4.0 m -80.8 -48.17 12.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.3 mt -42.7 -55.12 3.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.555 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -52.38 -45.98 66.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.282 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.62 -26.47 67.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -74.99 -46.58 34.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.482 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.47 -36.41 59.1 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.512 1.132 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.664 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 4.0 tptt -56.97 -32.63 66.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.456 ' O ' ' HD3' ' B' ' 638' ' ' LYS . 2.9 mm100 -71.75 -19.53 62.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.705 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -94.09 -26.6 16.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.988 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.2 mm? -53.46 -36.53 61.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.413 HG23 ' O ' ' B' ' 634' ' ' GLN . 0.4 OUTLIER -73.88 -64.87 0.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.406 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.584 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 4.6 pttt -55.35 -18.31 6.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.705 HD12 ' HB3' ' B' ' 635' ' ' SER . 78.8 mt -99.92 -20.66 16.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.585 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.05 -40.93 15.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.477 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -54.06 -30.93 50.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.764 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -62.39 -19.87 63.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.934 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.8 m-90 -93.89 8.3 41.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 108.011 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 87.13 53.97 2.7 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.477 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 103.6 163.49 25.23 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.5 p -103.12 -8.57 20.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.951 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -106.88 13.14 41.66 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -95.9 143.99 26.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.747 . . . . 0.0 110.009 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -56.04 -31.71 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.01 -70.24 0.09 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.1 t80 -51.46 -37.41 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.989 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -56.99 -53.44 57.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.42 -25.27 40.9 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.12 . . . . 0.0 111.019 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.934 HG21 ' NE1' ' B' ' 643' ' ' TRP . 38.7 t -79.83 -46.38 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.545 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.82 -45.59 50.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.679 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.87 -39.27 93.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.406 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 56.4 mtmt -67.32 -31.53 71.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.777 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 22.2 t-105 -74.43 -54.86 6.74 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.016 ' O ' HG22 ' B' ' 663' ' ' THR . 25.5 t0 -65.45 -28.76 69.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.679 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -55.97 -87.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.437 ' H ' HG23 ' B' ' 661' ' ' THR . 55.1 p -49.94 -26.57 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.428 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.777 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.96 -85.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.016 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.97 -26.97 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.426 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.496 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 8.9 tp10 -65.02 -48.79 72.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.919 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -79.28 -26.53 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -69.65 -49.59 52.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.8 p30 -66.03 -40.59 91.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.705 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -62.14 -35.5 78.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.889 HD21 HG21 ' A' ' 31' ' ' VAL . 1.8 mt -69.85 -39.8 76.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -67.08 -52.06 46.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.7 t30 -61.89 -27.49 68.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.694 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -75.78 -50.75 14.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.638 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -69.94 -18.13 63.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -70.77 -32.22 69.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.788 HG21 ' HB3' ' A' ' 49' ' ' ALA . 30.5 m -107.18 -9.14 16.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.375 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.856 HG21 HG13 ' B' ' 618' ' ' ILE . 8.0 mt -97.92 -55.58 5.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.588 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 25.3 t -42.47 -30.56 0.35 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.433 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 18.8 pt-20 -64.54 -34.21 77.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.336 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.578 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.57 76.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.35 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.402 ' O ' ' HG2' ' A' ' 13' ' ' GLU . 6.7 t -65.73 -35.92 82.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.423 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.486 HD22 ' HB2' ' B' ' 642' ' ' ALA . 23.7 mt -65.73 -55.49 17.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.48 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.84 -35.73 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.97 -39.51 94.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 24.5 mm-40 -87.36 -33.11 19.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 110.253 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.471 ' CA ' HD11 ' B' ' 639' ' ' LEU . . . -68.19 -50.29 55.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.49 -30.07 12.24 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.572 1.17 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -79.21 -30.54 43.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 0.72 . . . . 0.0 109.354 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.663 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.7 t80 -75.71 -54.74 6.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -38.47 -39.96 0.51 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.519 1.137 . . . . 0.0 110.337 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.25 -42.19 96.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.663 HD12 ' HA ' ' A' ' 17' ' ' PHE . 27.3 mt -64.03 -48.4 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.9 p -53.07 -44.38 67.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.12 -55.99 20.78 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.507 ' HB3' HD21 ' B' ' 628' ' ' LEU . 5.2 t0 -54.33 -40.05 67.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.806 HD23 HG13 ' B' ' 625' ' ' ILE . 5.3 mt -59.08 -41.93 89.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.329 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.55 ' HA ' ' NZ ' ' A' ' 65' ' ' LYS . 5.7 ttpp -73.38 -38.25 65.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.2 m -58.59 -44.82 89.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.389 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.517 ' HB2' HD11 ' B' ' 625' ' ' ILE . 64.0 mm-40 -68.76 -50.3 51.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.605 HD13 ' HZ2' ' A' ' 65' ' ' LYS . 1.9 mt -53.06 -46.44 54.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -61.29 -41.25 96.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.42 ' O ' ' HB ' ' A' ' 34' ' ' THR . 42.6 mt-30 -57.84 -44.42 86.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.942 HG21 HD21 ' B' ' 669' ' ' LEU . 22.7 t -67.51 -55.03 18.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.346 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.68 -43.48 17.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.266 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.8 -53.87 9.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.054 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.686 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.3 -47.41 69.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.722 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.54 -31.58 36.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.33 -43.31 19.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.424 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.4 m -71.83 -31.13 66.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.75 . . . . 0.0 109.969 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.597 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.1 mm? -69.02 -62.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.797 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -50.47 -32.01 16.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.6 2.01 88.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 110.953 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.581 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -141.48 100.38 3.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.581 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.6 m95 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 107.979 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.575 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -64.12 -67.92 1.86 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.548 1.155 . . . . 0.0 111.002 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 p -58.27 -30.22 66.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 0.783 . . . . 0.0 110.422 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.774 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -66.99 -50.23 62.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.057 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.42 -53.05 15.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.421 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.2 tm0? -43.92 -55.64 4.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.521 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -57.86 -47.12 83.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.533 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.41 -33.11 70.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 1.057 HG23 ' O ' ' A' ' 50' ' ' ALA . 8.3 t -78.79 -42.85 25.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.521 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.81 -47.22 93.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.45 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 6.2 mtm-85 -63.97 -44.58 92.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 0.0 110.275 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.654 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.7 OUTLIER -66.49 -40.93 89.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.568 1.168 . . . . 0.0 110.967 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.485 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -59.46 -56.87 16.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.0 mm-40 -57.21 -28.77 63.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.485 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.51 -29.99 46.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.464 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -57.26 -56.57 20.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 109.249 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.765 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -48.9 -49.75 38.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.947 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.5 mmmt -52.26 -36.64 53.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.469 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.2 mm100 -73.65 -44.63 56.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.605 ' HZ2' HD13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.84 -40.41 69.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -66.42 -54.25 26.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.288 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.411 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 31.8 mm-40 -60.61 -25.47 66.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.33 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.469 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.39 -60.2 2.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -62.11 -53.82 50.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.53 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -44.59 -47.67 10.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.306 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.53 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 87.1 mt -70.8 -48.03 59.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.424 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.49 -26.32 63.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.01 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.48 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.63 -28.85 17.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -56.71 -22.71 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.545 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 8.7 mm -73.99 -55.26 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtm180 -50.83 -25.35 4.37 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -77.13 -28.52 54.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 110.302 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.469 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.58 -23.11 67.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.01 18.39 6.38 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.509 HG21 HG22 ' A' ' 75' ' ' ILE . 2.1 t . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.76 . . . . 0.0 109.338 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.442 HG12 HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 -69.0 -56.86 6.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.319 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.49 -15.63 59.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.686 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -53.21 -51.34 62.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.596 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.77 -51.21 66.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.285 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.5 -33.82 55.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -69.89 -36.94 75.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.922 ' O ' HG23 ' B' ' 622' ' ' VAL . 45.9 mm -62.16 -44.71 99.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.19 -63.23 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.25 -32.83 51.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.505 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.5 m120 -76.79 -33.7 58.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.922 HG23 ' O ' ' B' ' 618' ' ' ILE . 26.4 t -64.32 -55.83 19.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 71.7 p -58.46 -36.71 74.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.392 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.6 m -53.6 -50.77 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.99 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.806 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -68.63 -30.98 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.3 t-160 -57.78 -51.77 68.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.571 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -78.84 -45.64 20.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.984 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.507 HD21 ' HB3' ' A' ' 23' ' ' ASP . 4.7 mt -43.44 -55.51 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.691 HD22 HD11 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -51.01 -44.19 60.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -66.75 -28.75 68.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -74.53 -43.56 55.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.309 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.593 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -72.19 -36.71 59.99 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.644 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -55.56 -34.09 64.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.487 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 53.4 mt-30 -66.51 -25.4 66.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.329 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.562 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -85.2 -37.15 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.982 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.0 OUTLIER -43.65 -50.82 7.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.445 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -64.91 -29.01 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 110.393 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.487 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.3 mttp -76.86 -37.11 56.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.595 ' O ' ' HB3' ' B' ' 642' ' ' ALA . 1.5 mm? -86.72 -12.91 46.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.679 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.48 -41.74 6.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . . . . . . . . . . . -62.3 -31.31 71.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.595 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -52.97 -39.13 62.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 1.013 ' NE1' HG21 ' B' ' 654' ' ' VAL . 22.0 m-90 -77.01 -24.0 52.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 107.989 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 154.95 -50.1 0.48 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . -171.68 167.59 40.65 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.414 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 6.8 p -88.62 77.61 7.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.044 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 160.41 -25.74 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 111.014 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.38 142.52 56.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.7 -33.38 15.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.49 -75.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.679 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.4 t80 -50.2 -33.01 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -58.0 -54.34 47.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.351 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.431 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.82 37.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.147 . . . . 0.0 111.014 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 1.013 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.1 t -80.45 -40.56 19.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.441 0.73 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.543 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -56.56 -49.92 73.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' B' ' 660' ' ' ALA . 4.8 pt20 -65.52 -42.73 91.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 24.2 mtmt -62.54 -28.3 69.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.725 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 25.4 t-105 -73.86 -55.23 6.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 108.029 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.048 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.43 -26.88 68.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -54.06 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.422 ' H ' HG23 ' B' ' 661' ' ' THR . 55.0 p -50.76 -24.69 3.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.417 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.725 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.71 -82.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.048 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.98 -26.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 110.371 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.526 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 43.5 tp10 -65.15 -49.4 70.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.933 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.66 -22.79 46.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -73.42 -50.63 20.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.526 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.6 p30 -64.86 -38.78 92.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.654 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -63.04 -38.62 91.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.942 HD21 HG21 ' A' ' 31' ' ' VAL . 1.5 mt -66.61 -44.79 81.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -62.13 -53.42 55.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -60.78 -31.32 70.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.866 HD12 HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.05 -46.42 51.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.724 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -72.36 -18.41 61.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -72.85 -30.94 64.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.774 HG21 ' CB ' ' A' ' 49' ' ' ALA . 65.7 m -106.29 -10.16 16.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 0.0 110.416 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.919 HG21 HG13 ' B' ' 618' ' ' ILE . 7.1 mt -95.59 -53.44 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.596 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 91.7 p -44.61 -29.55 0.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.005 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.524 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -66.16 -28.59 68.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.528 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.88 -43.07 76.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -77.49 -50.73 12.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.639 HD13 HG23 ' A' ' 75' ' ' ILE . 17.4 mt -53.58 -48.88 68.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.241 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.546 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -68.03 -27.7 66.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -72.17 -37.04 69.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 9' ' ' THR . 51.1 mm-40 -93.9 -47.0 6.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.575 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.84 -48.88 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.15 -31.46 8.52 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.517 1.136 . . . . 0.0 111.03 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -85.17 -30.16 24.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.614 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.3 t80 -73.6 -54.81 7.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -39.34 -36.01 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 110.355 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.63 -43.64 68.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.614 HD12 ' HA ' ' A' ' 17' ' ' PHE . 58.9 mt -56.84 -55.95 17.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.703 ' OG ' HD22 ' A' ' 68' ' ' LEU . 2.4 t -55.89 -44.84 78.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.02 -50.74 61.92 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.496 ' CB ' HD21 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -66.9 -33.63 76.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.885 HD23 HD11 ' A' ' 68' ' ' LEU . 18.0 tp -62.16 -40.03 94.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 21' ' ' SER . 2.0 mtmm -71.04 -42.37 69.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -55.71 -47.64 76.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.458 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 70.9 mm-40 -66.45 -45.01 81.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.522 HG21 ' HE2' ' A' ' 65' ' ' LYS . 51.7 mt -56.24 -56.41 13.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -54.93 -39.59 69.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.522 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.1 -46.91 72.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 1.037 HG21 HD21 ' B' ' 669' ' ' LEU . 13.4 t -64.81 -46.86 90.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -53.2 -40.26 64.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -53.84 6.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.018 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.587 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -55.03 -48.17 73.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 110.365 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.656 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -59.13 -15.91 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.548 ' C ' ' NE2' ' A' ' 39' ' ' GLN . . . -66.25 -14.61 62.03 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.525 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.45 ' O ' HD12 ' B' ' 611' ' ' ILE . 0.4 OUTLIER -102.67 -11.3 18.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 0.763 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.776 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -83.15 -75.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.324 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.671 ' NE2' ' H ' ' A' ' 40' ' ' GLY . 0.0 OUTLIER -48.06 -15.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.671 ' H ' ' NE2' ' A' ' 39' ' ' GLN . . . -86.19 2.78 87.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.461 1.101 . . . . 0.0 111.057 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.846 ' NE2' HD13 ' B' ' 611' ' ' ILE . 22.6 tt0 -158.77 114.91 2.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 0.784 . . . . 0.0 110.33 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.622 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 85.3 m95 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 107.988 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.622 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -73.02 -69.25 1.42 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.972 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.537 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -54.68 -28.95 51.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 0.771 . . . . 0.0 110.43 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 1.057 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -70.34 -46.46 64.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.05 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.43 -56.92 4.13 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.494 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -46.93 -40.11 13.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -74.79 -35.76 62.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.478 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -69.66 -32.12 70.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 1.05 HG23 ' O ' ' A' ' 50' ' ' ALA . 3.6 t -71.65 -39.42 69.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.438 HG21 HE22 ' A' ' 51' ' ' GLN . 28.3 t -65.65 -55.69 18.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -54.38 -50.2 68.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.562 ' CE2' HG12 ' A' ' 31' ' ' VAL . 3.0 t80 -59.89 -50.89 71.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 6.6 mm-40 -50.95 -57.68 7.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -53.22 -34.43 57.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.47 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -74.52 -32.44 62.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.629 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.76 -46.83 83.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.411 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 17.7 m-80 -61.46 -53.63 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.4 mmmt -50.86 -42.29 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.401 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.0 OUTLIER -71.08 -34.58 71.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.526 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -64.08 -31.79 73.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 11.6 tp60 -74.83 -53.54 8.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.27 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.595 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -63.92 -27.78 69.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.275 -179.953 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.885 HD11 HD23 ' A' ' 24' ' ' LEU . 10.9 mt -66.28 -44.07 84.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.2 t0 -79.78 -45.52 18.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.537 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 4.7 pt-20 -46.73 -40.02 12.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.63 ' O ' HD12 ' A' ' 75' ' ' ILE . 3.9 mt -80.85 -53.26 12.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.265 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.9 p -54.37 -23.03 13.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.9 m -92.8 -30.89 15.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.387 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.487 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.5 m-80 -50.13 -56.03 12.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.712 HG22 ' CG1' ' A' ' 80' ' ' VAL . 2.2 mp -58.85 -47.44 89.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.97 -41.96 59.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -79.95 -17.78 52.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.21 -22.96 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 116.28 18.9 5.67 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.712 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.846 HD13 ' NE2' ' A' ' 41' ' ' GLN . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -57.96 -39.09 77.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 110.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.62 -16.86 35.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.487 ' O ' HG21 ' A' ' 34' ' ' THR . . . -58.05 -51.74 68.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.435 1.084 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.733 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.74 -50.83 67.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -32.06 43.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.587 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -72.2 -41.61 66.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.891 ' O ' HG23 ' B' ' 622' ' ' VAL . 49.6 mm -58.54 -42.97 86.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -58.23 -56.35 23.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.32 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -60.27 -37.18 92.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.444 1.09 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.672 ' HB3' HG23 ' A' ' 31' ' ' VAL . 21.5 m120 -72.57 -33.59 66.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.891 HG23 ' O ' ' B' ' 618' ' ' ILE . 17.4 t -61.06 -54.88 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.5 p -61.12 -38.18 85.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.719 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.1 OUTLIER -51.41 -47.05 63.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.024 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.849 HD13 HD11 ' B' ' 669' ' ' LEU . 1.0 OUTLIER -73.6 -33.28 38.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 9.6 t-160 -58.79 -46.03 88.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 t -80.93 -48.73 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.837 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.2 mt -42.89 -54.59 4.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.5 HD23 HD11 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -52.6 -43.49 65.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -68.2 -28.52 67.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . 0.495 ' C ' HD13 ' A' ' 20' ' ' ILE . 11.9 mm-40 -73.89 -44.16 56.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.486 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -73.55 -36.18 54.59 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.631 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -57.05 -32.32 66.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 0.736 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.0 mm-40 -70.99 -22.59 62.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.728 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -92.98 -31.05 15.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 110.036 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -45.6 -51.92 11.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.438 1.086 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.432 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -67.85 -22.99 65.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.439 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' B' ' 635' ' ' SER . 22.5 mtmt -82.96 -28.94 29.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.728 HD22 ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.52 -12.04 28.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.687 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.32 -46.14 12.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.446 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -52.79 -31.05 36.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.601 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.34 -21.57 60.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.964 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.3 m-90 -93.23 -2.88 54.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 107.966 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 112.24 6.54 23.89 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.446 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.24 179.32 18.37 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.519 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 21.8 p -107.39 -12.24 15.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.93 25.16 26.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -111.75 137.89 49.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 0.794 . . . . 0.0 110.032 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -52.2 -29.14 21.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.15 -69.7 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.687 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 7.0 t80 -52.08 -33.83 41.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -57.02 -53.62 55.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 110.348 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.429 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -56.74 -23.7 45.49 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.964 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.7 t -80.95 -42.64 20.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.54 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.34 -52.12 60.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.473 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 4.3 pt20 -62.28 -39.4 92.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.408 ' CD ' ' O ' ' B' ' 653' ' ' GLY . 49.0 mttt -64.53 -28.04 69.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.812 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 41.1 t-105 -76.04 -54.53 6.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 108.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.032 ' O ' HG22 ' B' ' 663' ' ' THR . 9.7 t70 -65.13 -28.37 69.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.473 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.55 -90.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.436 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 77.0 p -49.89 -25.52 3.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.359 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.812 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.71 -83.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.032 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.01 -27.61 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.368 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.492 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 39.6 tp10 -64.03 -49.36 72.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 110.245 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.932 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.65 -25.97 45.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -70.6 -53.02 17.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.508 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -62.6 -41.64 99.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.277 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.522 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -60.25 -38.87 84.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 1.037 HD21 HG21 ' A' ' 31' ' ' VAL . 1.7 mt -65.46 -46.02 81.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.286 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' B' ' 674' ' ' ARG . 38.5 mt-30 -63.32 -51.92 64.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 110.3 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.6 t30 -60.96 -31.46 71.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.644 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.4 OUTLIER -74.25 -49.3 23.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.739 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -69.76 -19.11 63.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.364 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.42 ' N ' ' O ' ' B' ' 670' ' ' GLN . 0.2 OUTLIER -70.61 -32.98 70.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 1.057 HG21 ' HB3' ' A' ' 49' ' ' ALA . 58.4 m -106.27 -9.05 17.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.4 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.851 HG21 HG13 ' B' ' 618' ' ' ILE . 4.0 mt -96.41 -54.8 6.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.733 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 35.6 t -45.22 -30.88 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.127 . . . . 0.0 109.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.99 -25.14 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.584 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.417 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -53.46 -46.58 69.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -46.85 32.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 110.431 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.818 HD13 HG23 ' A' ' 75' ' ' ILE . 13.5 mt -55.49 -56.57 18.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.548 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.1 -27.99 62.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.0 OUTLIER -62.3 -42.72 99.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.442 ' HG3' ' HB3' ' B' ' 638' ' ' LYS . 15.9 mm-40 -98.54 -31.97 11.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 110.334 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.74 -51.64 67.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.35 -26.36 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -85.55 -27.19 25.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 0.735 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.629 ' HA ' HD12 ' A' ' 20' ' ' ILE . 75.8 t80 -74.73 -55.2 6.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -35.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.353 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -44.36 79.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.629 HD12 ' HA ' ' A' ' 17' ' ' PHE . 23.9 mt -61.96 -47.16 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 11.6 p -56.11 -53.19 59.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.62 -57.65 18.67 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 33.8 t0 -52.49 -38.96 60.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.773 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.863 HD23 HG13 ' B' ' 625' ' ' ILE . 4.4 mt -56.88 -45.3 82.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.434 ' HG3' ' HD2' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -67.56 -43.1 81.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -51.45 -49.1 62.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 55.1 mm-40 -65.73 -39.0 90.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.658 HG21 ' NZ ' ' A' ' 65' ' ' LYS . 12.7 mt -58.87 -57.74 9.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -54.35 -41.08 68.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.35 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.498 ' CA ' ' OE1' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.88 -44.12 73.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.97 HG21 HD21 ' B' ' 669' ' ' LEU . 27.2 t -70.56 -53.67 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -46.47 -42.61 15.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.287 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.19 -55.22 6.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.474 HG23 ' HB1' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.2 -47.76 68.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.432 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.04 -32.16 33.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.09 -48.12 14.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -65.55 -31.77 73.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 0.736 . . . . 0.0 109.994 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.747 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -68.86 -66.55 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.926 ' CD ' HG21 ' A' ' 54' ' ' VAL . 7.4 mm-40 -56.07 -28.66 58.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -79.84 3.08 71.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.533 1.146 . . . . 0.0 110.95 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.714 ' CD ' HD11 ' B' ' 611' ' ' ILE . 0.0 OUTLIER -155.76 117.44 4.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 0.0 110.344 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.612 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 72.6 m95 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 107.972 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.612 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.08 1.67 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.567 1.167 . . . . 0.0 111.033 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 20.6 p -54.81 -29.14 53.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 110.387 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.703 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.5 -52.71 23.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.065 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.61 -56.92 4.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -45.54 -43.58 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -67.2 -51.83 48.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -53.09 -28.13 23.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 1.065 HG23 ' O ' ' A' ' 50' ' ' ALA . 9.4 t -75.79 -55.82 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.7 t -47.63 -51.6 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.29 -51.08 71.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.52 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -58.81 -43.11 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.449 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 0.5 OUTLIER -57.25 -57.07 14.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.474 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 25.1 mm-40 -58.52 -26.96 64.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.335 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.652 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.74 -28.94 44.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.305 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.716 ' HB1' ' HE2' ' A' ' 65' ' ' LYS . . . -58.19 -54.81 42.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.8 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.77 -46.31 64.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.9 mtpp -56.75 -38.15 72.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.426 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -73.87 -34.14 64.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.716 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.1 OUTLIER -69.07 -40.33 78.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.401 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 9.0 tp60 -66.19 -52.19 50.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.624 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -65.4 -26.07 67.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.677 HD23 ' HZ3' ' B' ' 658' ' ' TRP . 15.3 mt -72.9 -45.69 56.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.535 ' O ' ' N ' ' A' ' 73' ' ' THR . 3.2 t0 -72.97 -47.97 40.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.473 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 6.0 pt-20 -48.79 -43.45 38.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.625 ' O ' HD12 ' A' ' 75' ' ' ILE . 15.8 mt -75.47 -52.31 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 p -59.17 -18.96 40.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 69' ' ' ASP . 15.5 m -92.3 -32.3 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -49.57 -55.05 14.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.818 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -57.78 -45.56 87.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.07 -42.5 60.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.13 -17.71 56.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.88 -21.85 66.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.79 17.83 6.74 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.584 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.4 t . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.483 0.755 . . . . 0.0 109.294 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.714 HD11 ' CD ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -68.2 -55.68 11.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.15 -16.22 55.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.474 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.03 -51.78 16.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.854 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.09 -51.93 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.08 -30.52 48.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.026 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.463 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.25 -39.29 68.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.948 HD12 HG13 ' A' ' 31' ' ' VAL . 39.8 mm -61.15 -46.96 95.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -54.85 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.18 -34.98 59.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 7.7 m120 -75.25 -31.57 60.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 0.774 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.809 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.4 t -67.25 -55.56 16.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.2 p -58.07 -37.69 74.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.372 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.495 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.1 m -52.49 -50.18 63.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.17 . . . . 0.0 110.016 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.863 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -70.37 -29.95 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.9 t-160 -59.02 -48.9 79.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.599 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -80.74 -44.96 17.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.532 HD23 HG23 ' A' ' 20' ' ' ILE . 2.7 mt -44.21 -54.79 5.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.548 HD11 ' CB ' ' B' ' 662' ' ' ALA . 0.5 OUTLIER -51.84 -45.05 63.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -65.36 -27.14 68.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -75.83 -48.83 19.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.322 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.613 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -69.09 -35.04 77.26 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.448 1.092 . . . . 0.0 110.989 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.663 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.2 tptt -53.34 -34.5 57.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 0.749 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.558 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 2.8 mm-40 -66.41 -30.75 71.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.824 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -76.88 -33.55 57.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.049 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -46.38 -53.59 10.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -25.22 67.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.558 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 10.6 mttt -79.51 -34.42 41.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.824 HD22 ' O ' ' B' ' 635' ' ' SER . 1.3 mm? -89.64 -12.54 39.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.827 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.51 -46.44 13.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.454 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -53.19 -31.23 41.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.58 -29.22 67.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.8 m-90 -86.48 -10.46 54.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 108.076 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 122.55 1.97 9.84 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.534 1.146 . . . . 0.0 110.968 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.454 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 149.09 -179.26 26.05 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.827 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -113.85 66.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 176.27 -33.84 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -49.41 145.61 4.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.427 0.722 . . . . 0.0 110.039 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -49.45 -33.44 14.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.28 -71.58 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.546 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 5.1 t80 -52.17 -31.19 30.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -59.63 -53.62 55.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 110.282 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.454 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -58.3 -22.65 51.28 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.031 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 55.4 t -81.45 -44.64 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.546 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.17 -50.9 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.465 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.1 pt20 -64.7 -36.38 84.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.137 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -65.67 -29.09 69.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.692 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 30.9 t-105 -74.36 -54.9 6.71 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.063 ' O ' HG22 ' B' ' 663' ' ' THR . 6.0 m-20 -63.84 -31.69 72.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.0 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 72.9 p -49.58 -27.25 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.368 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.692 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.91 -84.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.063 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.5 OUTLIER -44.97 -26.13 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.407 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.652 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 50.1 tp10 -65.04 -48.67 73.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.28 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.918 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -80.12 -24.82 40.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -72.07 -50.1 31.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.928 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.475 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -65.0 -41.03 95.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.52 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -61.8 -36.81 82.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.97 HD21 HG21 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -68.22 -47.06 68.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' B' ' 674' ' ' ARG . 5.7 mt-30 -60.73 -54.32 46.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -57.15 -34.81 68.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.339 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.902 HD12 HG22 ' A' ' 54' ' ' VAL . 0.2 OUTLIER -71.35 -43.32 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.691 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -74.36 -17.55 60.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' B' ' 670' ' ' GLN . 3.3 mtt180 -73.74 -29.85 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.354 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.703 HG21 ' CB ' ' A' ' 49' ' ' ALA . 98.4 m -107.44 -7.89 16.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.438 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.829 HG21 HG13 ' B' ' 618' ' ' ILE . 6.7 mt -96.31 -54.89 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.854 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 33.0 t -45.92 -29.44 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 110.041 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.97 -18.56 64.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.419 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.68 -47.11 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.408 ' O ' ' OE1' ' A' ' 13' ' ' GLU . 15.3 t -66.47 -31.9 72.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.748 HD22 ' HB2' ' B' ' 642' ' ' ALA . 25.6 mt -71.79 -54.17 11.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.49 ' HA ' ' HB3' ' A' ' 14' ' ' ALA . . . -58.32 -28.37 64.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.01 -41.3 97.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.408 ' OE1' ' O ' ' A' ' 9' ' ' THR . 2.0 mp0 -95.59 -36.53 11.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.616 ' N ' HD21 ' B' ' 639' ' ' LEU . . . -54.94 -55.16 33.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.73 -33.52 19.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -78.82 -36.04 43.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.594 ' HA ' HD12 ' A' ' 20' ' ' ILE . 92.4 t80 -62.72 -55.58 25.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.997 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -39.9 -38.81 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.1 ttm105 -66.48 -38.59 87.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.723 HD13 ' HA2' ' B' ' 632' ' ' GLY . 23.4 mt -67.45 -46.75 82.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.419 ' OG ' ' HB3' ' A' ' 68' ' ' LEU . 18.2 t -60.25 -48.35 82.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.79 -55.89 27.28 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.488 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 1.3 m-20 -55.48 -55.52 30.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.289 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.994 HD23 HD11 ' A' ' 68' ' ' LEU . 8.7 tp -48.13 -37.62 15.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.457 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -73.87 -34.79 64.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.458 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 0.9 OUTLIER -60.57 -46.56 89.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.574 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.8 mp0 -67.98 -46.89 70.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.29 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.428 HG21 ' HZ2' ' A' ' 65' ' ' LYS . 32.5 mt -53.08 -48.18 53.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.13 -42.4 93.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.455 ' NE2' HG22 ' A' ' 26' ' ' THR . 33.0 mt-30 -54.87 -50.67 68.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.919 HG13 HD12 ' B' ' 618' ' ' ILE . 21.2 t -60.99 -55.9 21.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.411 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 2.2 mt-10 -46.29 -42.89 15.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.86 -54.32 8.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.636 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.85 -40.62 66.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.4 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.531 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.46 -34.76 50.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.73 -50.31 8.56 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 17.5 m -65.62 -25.55 67.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 0.75 . . . . 0.0 110.011 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.674 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -77.12 -67.28 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.826 ' CD ' HG11 ' A' ' 54' ' ' VAL . 5.3 mm-40 -56.79 -18.2 11.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -85.77 2.18 87.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.571 ' NE2' HD13 ' B' ' 611' ' ' ILE . 24.6 tt0 -155.86 113.85 3.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 0.769 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.581 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 66.2 m95 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.504 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.92 -67.38 1.82 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.52 1.138 . . . . 0.0 111.003 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.404 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 12.5 p -50.81 -27.33 7.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 110.401 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.812 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -78.8 -46.78 18.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.843 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.43 -63.59 1.34 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.541 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -39.85 -35.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.411 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -77.08 -47.42 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.45 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -54.79 -56.42 19.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.843 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.85 -39.88 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.486 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.0 t -56.77 -56.16 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -61.24 -51.34 69.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.686 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -55.89 -38.28 69.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 -179.948 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.469 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.7 mm-40 -60.31 -57.65 11.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 14.1 mm-40 -52.39 -30.18 27.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.38 -26.5 30.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.898 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.32 -59.15 5.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.639 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -55.03 -49.86 70.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.681 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.5 tppt? -50.76 -37.12 40.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.495 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.33 -45.1 49.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.898 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.0 -42.73 80.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.4 ' NE2' ' OE2' ' A' ' 70' ' ' GLU . 24.3 tm0? -63.47 -51.13 66.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.65 ' OE2' HD11 ' A' ' 71' ' ' ILE . 0.8 OUTLIER -62.19 -26.58 68.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.994 HD11 HD23 ' A' ' 24' ' ' LEU . 16.1 mt -71.56 -54.35 10.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.7 t70 -64.68 -52.09 59.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.528 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.8 pt-20 -48.06 -48.1 33.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 110.277 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.65 HD11 ' OE2' ' A' ' 67' ' ' GLU . 90.1 mt -71.19 -38.24 69.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.55 -28.71 69.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.986 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.0 OUTLIER -90.71 -25.17 20.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.7 m-80 -58.74 -23.9 60.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.417 HD12 HD22 ' B' ' 639' ' ' LEU . 8.7 mm -72.53 -52.93 20.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -51.68 -24.77 6.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -78.38 -28.51 47.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.256 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.758 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.9 -22.16 66.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.24 18.61 7.58 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.497 1.123 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.448 HG21 ' HB3' ' A' ' 10' ' ' LEU . 2.0 t . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 0.753 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.579 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 43.6 tt0 -60.77 -44.97 96.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 0.0 110.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.33 -19.86 29.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.508 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -48.36 -51.67 25.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.523 ' HA ' HG22 ' B' ' 676' ' ' ILE . . . -58.53 -49.31 77.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.28 -30.8 52.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.35 -40.76 67.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.919 HD12 HG13 ' A' ' 31' ' ' VAL . 44.8 mm -59.18 -46.64 91.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -52.95 -67.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.39 -32.1 29.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.585 ' HB3' HG23 ' A' ' 31' ' ' VAL . 6.6 m120 -76.23 -30.75 58.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.873 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.2 t -67.56 -55.42 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -59.17 -38.91 80.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.542 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 27.7 m -50.62 -50.48 54.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.989 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.613 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -69.44 -28.77 39.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.327 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.8 t-160 -58.18 -48.58 79.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 109.595 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . 0.545 ' O ' ' N ' ' B' ' 630' ' ' ASP . 0.6 OUTLIER -81.83 -49.45 10.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.995 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.761 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -40.66 -43.87 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.306 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.511 HD23 HD11 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -63.61 -41.63 98.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . 0.545 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.3 OUTLIER -69.32 -47.28 64.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . 0.441 ' CD ' HG12 ' A' ' 20' ' ' ILE . 0.0 OUTLIER -62.43 -35.13 78.29 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.723 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -77.0 -38.83 29.35 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.657 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.7 OUTLIER -54.58 -32.65 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 0.742 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -67.54 -26.01 66.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.587 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -86.56 -21.37 26.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -63.4 -52.09 63.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.21 -31.36 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.407 ' HB3' ' OE2' ' A' ' 13' ' ' GLU . 8.8 mtmm -77.83 -25.19 48.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.616 HD21 ' N ' ' A' ' 14' ' ' ALA . 7.7 mt -100.57 -8.87 22.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.175 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.685 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.42 -37.15 10.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.268 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.437 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -61.34 -30.61 70.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.758 ' O ' ' HB2' ' A' ' 78' ' ' ALA . . . -56.55 -24.87 49.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.957 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.9 m-90 -90.38 -18.98 24.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.467 1.105 . . . . 0.0 108.033 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.61 -25.84 2.12 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.462 1.101 . . . . 0.0 110.98 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.437 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 170.69 -173.81 44.52 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 15.7 p -112.94 75.07 0.89 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.999 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 164.18 -27.84 0.21 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.92 144.35 45.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 0.764 . . . . 0.0 109.995 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 7.9 pt-20 -49.56 -36.29 23.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.05 -73.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.258 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.685 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.1 t80 -52.23 -33.14 39.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.38 -53.9 53.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.7 -25.25 43.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.957 HG21 ' NE1' ' B' ' 643' ' ' TRP . 36.9 t -79.7 -43.56 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.353 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.568 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.76 -49.82 67.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.254 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.623 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -63.81 -37.45 87.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.437 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 21.4 mtpt -67.28 -30.24 70.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.829 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.6 t-105 -74.03 -55.56 5.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 0.993 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.92 -29.56 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.623 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -55.1 -88.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.681 HG22 ' HG2' ' A' ' 63' ' ' LYS . 70.5 p -50.38 -25.61 4.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.363 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.829 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.36 -85.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 0.993 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -29.98 0.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.2 tp10 -61.12 -49.18 78.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.322 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.869 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -78.41 -32.46 48.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -63.79 -52.18 61.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.483 ' ND2' ' O ' ' B' ' 663' ' ' THR . 85.6 m-20 -60.71 -50.73 72.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.686 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -51.42 -46.8 63.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.869 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.6 OUTLIER -57.68 -45.12 86.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.544 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -56.65 -54.17 49.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . 0.442 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.0 t30 -69.1 -24.5 64.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.527 HD13 ' C ' ' B' ' 672' ' ' LEU . 2.0 tm? -75.95 -42.36 48.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.755 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -83.87 -21.2 32.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.544 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -66.87 -29.27 69.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.812 HG21 ' HB3' ' A' ' 49' ' ' ALA . 33.1 m -104.88 -9.58 17.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.8 HG21 HG13 ' B' ' 618' ' ' ILE . 9.3 mt -99.46 -53.05 8.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.507 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 31.1 t -43.49 -28.84 0.4 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.955 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 18.1 pt-20 -69.56 -35.96 75.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 110.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.551 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.713 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.31 -48.36 78.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -68.8 -34.3 75.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.695 HD13 HG23 ' A' ' 75' ' ' ILE . 21.8 mt -69.2 -55.52 10.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.518 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -56.74 -27.91 60.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.36 -42.34 98.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 37.6 mm-40 -98.22 -38.73 9.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 110.332 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.408 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -53.88 -54.81 33.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.28 -29.15 6.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.466 1.104 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -85.66 -36.01 20.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 0.735 . . . . 0.0 109.336 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.731 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.7 t80 -59.59 -55.76 30.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -38.55 -36.51 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.7 ttt180 -66.6 -46.12 76.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.148 . . . . 0.0 110.273 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.731 HD12 ' HA ' ' A' ' 17' ' ' PHE . 16.0 mt -60.32 -46.02 95.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.569 ' HA ' HD22 ' A' ' 68' ' ' LEU . 15.9 p -57.32 -54.72 43.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.027 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.79 -59.69 9.88 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.802 ' HB3' HD21 ' B' ' 628' ' ' LEU . 0.2 OUTLIER -52.03 -50.56 61.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 0.786 . . . . 0.0 109.303 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 1.037 HD23 HD11 ' A' ' 68' ' ' LEU . 11.1 tp -53.26 -36.13 60.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HB2' ' NZ ' ' A' ' 65' ' ' LYS . 3.5 ttpp -76.37 -41.9 46.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -56.41 -44.17 80.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.429 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -70.63 -44.57 66.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.44 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 32.6 mt -58.17 -39.62 73.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.05 -41.07 74.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 63.5 mt-30 -56.41 -45.48 80.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.325 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.843 HG21 HD21 ' B' ' 669' ' ' LEU . 38.3 t -64.77 -53.56 40.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.177 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -45.99 -44.94 15.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.61 -53.0 10.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.746 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.67 -45.32 66.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.355 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.782 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.85 -33.69 50.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.84 -47.75 18.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.537 1.148 . . . . 0.0 111.043 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.419 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.1 m -65.76 -33.3 75.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.523 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -67.89 -64.39 0.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 109.354 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.782 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.35 -25.59 10.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.293 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.16 1.48 86.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.594 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.1 OUTLIER -145.58 105.1 3.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 0.758 . . . . 0.0 110.319 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 62.4 m95 . . . . . 0 C--N 1.325 -0.497 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.61 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.6 -68.41 1.64 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.509 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 51.0 p -57.78 -29.22 64.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 110.416 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.694 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -67.1 -49.25 65.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.76 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.06 -61.8 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.729 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.5 OUTLIER -39.78 -35.85 0.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.509 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -77.72 -46.84 20.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -53.75 -58.73 6.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.76 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -53.18 -55.72 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.729 HG23 ' O ' ' A' ' 51' ' ' GLN . 7.7 t -42.51 -56.12 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -59.0 -51.08 71.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.758 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.49 -36.17 66.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 111.004 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.507 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 12.8 mt-30 -60.33 -58.23 9.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.515 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.6 mm-40 -55.05 -27.71 46.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.486 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.66 -27.43 34.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 109.287 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.492 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -59.03 -60.34 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.672 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.88 -46.54 64.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.613 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.7 tppt? -55.43 -34.9 64.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.563 1.165 . . . . 0.0 109.295 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -39.53 63.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.492 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 1.0 OUTLIER -62.44 -36.16 81.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.0 OUTLIER -66.52 -52.62 43.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.427 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 1.0 OUTLIER -64.46 -26.71 68.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 -179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 1.037 HD11 HD23 ' A' ' 24' ' ' LEU . 5.9 mt -74.35 -54.07 8.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -62.98 -51.71 65.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.524 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.2 pt-20 -50.45 -47.57 56.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.538 1.149 . . . . 0.0 110.373 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.655 HG23 ' HH2' ' B' ' 643' ' ' TRP . 88.5 mt -68.23 -49.83 63.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.7 p -60.73 -21.78 63.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.03 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 13.0 m -92.19 -32.36 15.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -49.5 -54.54 17.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.695 HG23 HD13 ' A' ' 10' ' ' LEU . 1.6 mp -62.16 -48.01 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.46 -37.87 40.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -81.14 -17.43 49.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.22 -25.26 67.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.91 18.43 6.41 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.49 1.119 . . . . 0.0 110.977 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.713 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 3.1 t . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.773 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.595 HD13 ' O ' ' B' ' 611' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 2.5 tp10 -77.5 -57.29 3.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.73 -16.62 59.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.345 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.746 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -50.94 -51.38 52.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.659 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.09 -51.68 63.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.69 -30.45 43.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -74.53 -41.22 60.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.845 HG13 HG21 ' B' ' 676' ' ' ILE . 32.2 mm -58.33 -45.1 89.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -56.11 -66.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.72 -31.17 45.27 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -75.97 -37.31 58.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.4 t -59.46 -54.98 26.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.8 p -62.76 -36.98 84.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.413 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.485 ' O ' HD12 ' B' ' 628' ' ' LEU . 38.2 m -51.49 -43.12 62.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.614 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -72.41 -35.33 51.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -61.63 -47.85 83.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.605 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.22 -37.58 61.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.82 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.8 mt -56.1 -52.12 65.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.646 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -60.87 -35.61 77.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.61 -33.37 75.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -77.37 -39.89 45.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.466 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.45 -39.11 51.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.07 -37.0 19.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 109.315 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -69.3 -31.28 69.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.252 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.536 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -79.27 -18.99 51.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.023 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.99 -52.22 57.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.424 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -71.01 -30.72 67.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.365 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 12.0 mtmt -78.54 -27.05 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.552 HD22 HG12 ' A' ' 75' ' ' ILE . 17.4 mt -93.6 -13.8 27.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.674 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.22 -42.44 14.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.473 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -54.23 -29.4 46.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.565 ' HA ' HD11 ' A' ' 10' ' ' LEU . . . -63.74 -27.72 69.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.996 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.3 m-90 -83.86 -38.51 21.07 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.7 65.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.473 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 84.76 143.66 6.31 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.415 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.0 p -77.83 -23.49 48.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.994 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.67 30.73 7.52 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.51 150.73 30.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 0.793 . . . . 0.0 109.987 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.73 -29.84 70.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -54.13 -74.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.674 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 6.0 t80 -49.38 -34.48 16.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -55.57 -53.2 59.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.133 . . . . 0.0 110.284 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.474 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -57.16 -24.78 52.45 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.996 HG21 ' NE1' ' B' ' 643' ' ' TRP . 39.0 t -80.18 -44.25 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 0.769 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.567 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -51.69 -52.04 51.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.474 ' NE2' ' HA2' ' B' ' 653' ' ' GLY . 1.0 OUTLIER -63.85 -36.74 84.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.264 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.6 OUTLIER -65.8 -29.72 70.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.794 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 63.1 t-105 -75.53 -53.51 8.52 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 0.936 ' O ' HG22 ' B' ' 663' ' ' THR . 42.1 t0 -62.08 -32.3 72.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . . . . . . . . . . . -52.33 -88.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.613 HG22 ' HG2' ' A' ' 63' ' ' LYS . 55.3 p -50.6 -25.89 4.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.29 -84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 0.936 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.2 OUTLIER -46.17 -26.36 0.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.444 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.486 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 7.9 tp10 -65.22 -48.78 72.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.905 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -80.07 -25.11 40.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -71.32 -46.12 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.488 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -68.89 -40.55 79.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.758 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.56 -38.73 88.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.843 HD21 HG21 ' A' ' 31' ' ' VAL . 2.7 mt -67.23 -47.7 70.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -61.54 -54.56 41.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -58.59 -31.24 67.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.722 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -73.58 -45.22 54.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.716 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -73.55 -21.06 60.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' B' ' 670' ' ' GLN . 1.8 mtt180 -69.5 -31.49 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.694 HG21 ' HB3' ' A' ' 49' ' ' ALA . 39.5 m -105.65 -9.17 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.389 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.845 HG21 HG13 ' B' ' 618' ' ' ILE . 11.3 mt -98.36 -55.93 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.659 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 72.9 p -44.99 -31.7 1.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.975 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.44 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 20.0 pt-20 -59.33 -24.85 63.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.487 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.92 96.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.1 t -75.32 -41.9 55.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.362 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.732 HD22 ' HB2' ' B' ' 642' ' ' ALA . 28.3 mt -60.54 -41.44 94.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.517 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -72.2 -29.13 63.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tm0? -68.3 -33.18 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.251 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 49.1 mm-40 -98.14 -43.4 7.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -54.42 -45.99 73.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.37 -35.99 56.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.553 1.158 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 9.4 m-20 -74.93 -35.83 62.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 0.754 . . . . 0.0 109.342 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.761 ' HA ' HD12 ' A' ' 20' ' ' ILE . 88.1 t80 -64.53 -52.66 56.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.018 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -40.26 -34.62 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.5 -40.8 66.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.761 HD12 ' HA ' ' A' ' 17' ' ' PHE . 19.5 mt -64.06 -46.06 94.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' HD21 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -59.48 -51.42 69.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.005 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.42 -57.3 20.59 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.491 1.119 . . . . 0.0 111.004 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.518 ' CB ' HD21 ' B' ' 628' ' ' LEU . 29.0 m-20 -53.42 -52.74 58.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.788 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.9 tp -49.43 -42.64 43.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.459 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -69.64 -36.4 76.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.443 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.3 m -60.58 -52.79 63.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.41 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.58 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -58.28 -50.8 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.785 HG21 ' HE2' ' A' ' 65' ' ' LYS . 5.5 mt -52.28 -39.9 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.06 -41.09 97.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.447 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 42.8 mm-40 -57.34 -47.4 81.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 1.003 HG21 HD21 ' B' ' 669' ' ' LEU . 32.6 t -61.91 -55.52 23.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.436 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 0.8 OUTLIER -46.01 -38.03 7.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -54.73 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.561 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.66 -41.1 66.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.397 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.532 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -51.26 -35.28 36.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.56 -52.68 7.38 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.15 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 35.3 m -60.12 -27.79 67.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 0.782 . . . . 0.0 109.975 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.706 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -79.14 -69.94 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.846 ' CD ' HG11 ' A' ' 54' ' ' VAL . 7.0 mm-40 -51.31 -33.06 27.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -80.77 2.14 80.74 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.454 1.097 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.774 ' HB3' HD12 ' B' ' 611' ' ' ILE . 0.0 OUTLIER -147.89 109.09 4.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 110.336 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.69 ' CZ3' ' HB1' ' A' ' 46' ' ' ALA . 75.1 m95 . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 108.017 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.69 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.636 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -64.96 -70.61 1.04 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.514 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -60.36 -41.88 94.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.922 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -50.11 -48.78 53.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.798 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.11 -63.62 1.35 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.466 ' CD ' ' C ' ' A' ' 51' ' ' GLN . 0.1 OUTLIER -40.49 -36.58 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.107 . . . . 0.0 110.298 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -73.15 -50.05 24.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.422 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -53.45 -58.89 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.846 HG11 ' CD ' ' A' ' 39' ' ' GLN . 0.1 OUTLIER -53.63 -38.84 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.45 HG21 HE22 ' A' ' 51' ' ' GLN . 1.3 t -57.43 -56.09 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.403 ' N ' HG12 ' A' ' 55' ' ' VAL . 1.4 mtp85 -62.38 -51.6 66.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.714 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.65 -37.24 67.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -60.75 -59.62 5.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.477 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 24.0 mm-40 -54.13 -28.27 38.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.623 ' HB1' ' NE2' ' A' ' 64' ' ' GLN . . . -81.68 -27.91 33.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.508 ' O ' ' CE ' ' A' ' 65' ' ' LYS . . . -59.82 -35.38 74.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.534 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -77.97 -57.56 3.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.584 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.5 OUTLIER -49.34 -34.51 16.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.256 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.7 ' N ' ' OE1' ' A' ' 64' ' ' GLN . 0.0 OUTLIER -76.48 -42.07 44.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.785 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -61.03 -30.84 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 21.5 tp60 -71.99 -56.21 6.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.489 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -65.57 -25.84 67.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.773 HD12 ' HZ3' ' B' ' 658' ' ' TRP . 28.5 tp -72.31 -42.93 64.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -76.8 -49.78 15.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 1.118 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.4 pt-20 -46.07 -47.99 17.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.527 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 26.5 mt -64.99 -37.87 81.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -67.85 -26.05 65.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.995 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 m -91.78 -26.16 18.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.432 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -59.24 -25.15 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.585 HD12 HD22 ' B' ' 639' ' ' LEU . 13.8 mm -68.9 -54.09 22.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.926 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -50.79 -27.45 7.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.294 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -77.14 -25.93 52.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.496 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -64.28 -23.48 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.49 18.8 6.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.517 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 1.9 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.774 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -55.52 -34.49 64.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.333 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.85 -17.75 37.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -61.36 -52.97 62.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.514 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.66 -47.8 79.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.8 -29.87 55.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.956 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.507 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.59 -41.42 60.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.88 HG13 HG21 ' B' ' 676' ' ' ILE . 32.2 mm -59.4 -44.58 92.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -55.98 -53.51 56.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.46 -39.72 98.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.485 1.116 . . . . 0.0 111.031 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 11.5 m120 -69.86 -36.1 75.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.85 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.9 t -59.39 -54.04 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.8 p -61.31 -38.6 87.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.399 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.469 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -51.32 -47.68 62.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.048 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.614 HD13 HD11 ' B' ' 669' ' ' LEU . 1.1 mp -72.22 -30.86 37.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -59.69 -46.86 87.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.598 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 12.7 m -80.62 -47.96 13.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.983 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.788 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.5 mt -43.36 -54.67 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.552 HD11 ' CB ' ' B' ' 662' ' ' ALA . 0.7 OUTLIER -51.94 -44.19 63.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -66.59 -25.47 66.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . 0.49 ' C ' HD13 ' A' ' 20' ' ' ILE . 1.5 mt-10 -74.63 -46.47 38.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.48 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.43 -36.01 59.48 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.498 1.124 . . . . 0.0 110.976 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 2.7 tptt -54.94 -32.98 61.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 0.774 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 5.9 mm-40 -72.39 -25.77 61.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.625 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -88.89 -18.33 27.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.97 -179.927 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.88 -52.04 61.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -29.2 66.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 28.3 mtmt -80.66 -24.19 39.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.651 ' O ' ' HB3' ' B' ' 642' ' ' ALA . 16.9 mt -99.26 -8.84 24.42 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.613 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.2 -48.16 12.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.415 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -52.28 -31.56 33.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.732 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -54.92 -27.58 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.913 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.1 m-90 -89.62 -24.98 21.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 108.021 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 150.62 -25.4 1.06 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.415 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 172.02 179.83 43.2 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.613 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -106.71 67.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 0.776 . . . . 0.0 109.986 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 168.59 -30.84 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.458 1.099 . . . . 0.0 110.978 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.85 144.46 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 0.0 110.021 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -50.16 -36.15 29.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.519 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 3.8 t80 -51.72 -33.69 35.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.439 ' O ' ' NE2' ' B' ' 656' ' ' GLN . 4.2 mt-30 -58.01 -54.11 50.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 110.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.94 -25.17 44.76 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.913 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.0 t -80.19 -45.42 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 109.34 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.553 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.4 OUTLIER -50.63 -49.93 55.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.657 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.4 OUTLIER -62.52 -35.81 80.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 54.7 mttt -67.79 -31.83 71.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.781 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 49.1 t-105 -74.38 -55.72 5.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 107.994 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.009 ' O ' HG22 ' B' ' 663' ' ' THR . 9.4 t70 -63.16 -33.75 76.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.657 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -56.82 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.625 ' O ' ' NE2' ' A' ' 64' ' ' GLN . 2.4 p -50.92 -24.09 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.373 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.781 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -60.37 -82.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.009 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.91 -23.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.401 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.545 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 23.6 tp10 -64.48 -50.71 66.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.917 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -78.31 -30.29 48.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.437 1.086 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -65.62 -48.86 70.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.5 p30 -66.34 -40.15 89.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.714 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.86 -36.53 81.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 1.003 HD21 HG21 ' A' ' 31' ' ' VAL . 0.8 OUTLIER -69.6 -40.37 76.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' B' ' 674' ' ' ARG . 2.5 mt-30 -65.16 -50.95 63.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.327 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -61.88 -31.24 71.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.755 ' HG ' HD12 ' B' ' 676' ' ' ILE . 1.8 tp -73.89 -49.1 26.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.728 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -70.98 -19.61 62.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.425 ' N ' ' O ' ' B' ' 670' ' ' GLN . 2.6 mtm180 -70.22 -33.25 71.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.922 HG21 ' HB3' ' A' ' 49' ' ' ALA . 99.7 m -104.86 -11.33 16.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.88 HG21 HG13 ' B' ' 618' ' ' ILE . 8.8 mt -94.91 -56.32 5.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.514 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 70.4 p -42.89 -34.22 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.962 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.429 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.28 -32.34 73.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 110.267 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.577 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.152 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.67 -44.61 93.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.474 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -72.46 -50.66 24.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.416 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.621 HD22 ' HB2' ' B' ' 642' ' ' ALA . 44.0 mt -54.49 -50.83 66.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.521 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -61.12 -27.95 68.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 179.938 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -65.17 -39.79 93.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.298 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 56.4 mm-40 -96.37 -42.66 8.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.618 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -53.66 -49.78 67.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -51.25 -31.96 28.16 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.143 . . . . 0.0 110.994 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.2 m-20 -77.7 -35.31 52.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 0.799 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.704 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.6 t80 -67.12 -56.17 11.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.7 OUTLIER -37.26 -34.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -70.84 -47.88 56.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.542 1.151 . . . . 0.0 110.255 -179.948 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.704 HD12 ' HA ' ' A' ' 17' ' ' PHE . 22.8 mt -56.32 -48.53 79.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.479 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.4 m -57.47 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -53.46 -56.16 21.19 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.602 ' CB ' HD21 ' B' ' 628' ' ' LEU . 1.0 OUTLIER -57.16 -44.39 83.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 0.772 . . . . 0.0 109.286 -179.996 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.838 HD13 ' HB3' ' B' ' 628' ' ' LEU . 13.7 tp -50.83 -38.14 47.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.94 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.845 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.2 OUTLIER -72.15 -41.54 66.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.487 HG22 HE22 ' A' ' 27' ' ' GLN . 1.6 m -55.13 -50.16 69.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.594 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -62.86 -50.79 69.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.548 HG21 ' NZ ' ' A' ' 65' ' ' LYS . 82.1 mt -52.5 -43.29 41.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -63.2 -40.53 97.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.451 ' HG2' ' O ' ' A' ' 26' ' ' THR . 13.1 mm-40 -54.99 -52.68 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.835 HG21 HD21 ' B' ' 669' ' ' LEU . 45.3 t -61.32 -58.92 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.409 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 6.7 mt-10 -45.42 -35.96 4.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.33 -54.69 5.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.686 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.76 -42.71 68.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.467 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.806 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -51.81 -22.64 3.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.5 -52.39 41.74 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.568 1.167 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.03 -20.91 66.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 0.781 . . . . 0.0 109.999 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.657 HD23 ' HA ' ' A' ' 35' ' ' ALA . 1.1 mm? -80.12 -68.92 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.806 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.88 -22.52 10.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 110.35 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -88.78 -1.16 80.61 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.481 1.113 . . . . 0.0 110.99 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.746 ' OE1' HG21 ' B' ' 611' ' ' ILE . 22.5 mt-30 -150.36 111.42 4.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 0.759 . . . . 0.0 110.35 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.604 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 66.8 m95 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.153 . . . . 0.0 107.982 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.402 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.604 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.99 -68.9 1.49 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.424 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 19.6 p -53.1 -27.66 21.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 0.798 . . . . 0.0 110.377 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.826 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -70.13 -50.71 37.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.771 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.11 -60.39 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.51 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.49 -35.2 0.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.443 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.3 -44.79 17.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.595 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -54.62 -59.37 4.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.771 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.29 -37.54 36.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.51 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.7 t -57.76 -55.64 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 3.5 mtt-85 -62.18 -50.65 70.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.662 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -54.9 -36.96 65.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.45 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.8 mm-40 -61.71 -55.53 29.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.457 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 mm-40 -56.14 -27.78 55.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.535 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -81.39 -29.11 34.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 1.013 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.38 -46.39 83.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.52 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 1.8 m-80 -60.31 -50.77 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -49.24 -41.76 38.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.532 ' OE1' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -69.78 -42.43 73.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 1.013 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -55.85 -35.14 66.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . 0.431 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.7 OUTLIER -69.56 -56.07 8.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.433 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 2.2 mp0 -60.06 -25.54 65.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.845 HD23 ' HD3' ' A' ' 25' ' ' LYS . 3.7 tp -69.35 -56.29 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.4 OUTLIER -67.05 -52.24 44.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -44.73 -47.85 10.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 76.5 mt -73.55 -40.36 55.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.418 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -62.98 -27.46 69.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.031 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.493 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -91.69 -31.19 15.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.1 m-80 -51.91 -29.61 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.618 HG21 ' CB ' ' A' ' 14' ' ' ALA . 17.8 mm -68.82 -53.34 27.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -53.91 -24.15 15.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.309 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -79.33 -26.03 42.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.529 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -66.85 -19.67 65.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.952 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.69 14.62 8.6 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.521 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.0 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.368 179.941 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.746 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -63.43 -52.76 60.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -73.79 -20.95 60.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -52.89 -49.85 65.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.772 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.5 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.12 -31.32 41.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -71.79 -33.34 68.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.836 HG13 HG21 ' B' ' 676' ' ' ILE . 46.3 mm -66.44 -47.45 83.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -51.49 -66.16 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.84 -31.55 24.34 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.105 . . . . 0.0 111.015 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.639 ' HB3' HG23 ' A' ' 31' ' ' VAL . 7.3 m120 -77.3 -32.28 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 0.772 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.774 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.9 t -63.63 -56.19 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 70.0 p -62.92 -34.44 77.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.566 ' O ' HD12 ' B' ' 628' ' ' LEU . 4.9 m -51.9 -45.22 64.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 110.014 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.589 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.55 -37.91 71.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.6 t-160 -60.58 -47.68 85.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.54 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.7 m -75.29 -35.41 61.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 -179.936 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.838 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.2 mt -58.9 -48.44 81.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.682 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -66.31 -34.53 78.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.38 -32.48 74.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 31.3 mm-40 -78.14 -39.14 42.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.268 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.439 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -74.25 -39.22 44.6 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.518 1.136 . . . . 0.0 110.949 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.61 -36.17 23.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.758 . . . . 0.0 109.318 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -70.06 -29.02 65.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.166 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.913 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -82.58 -19.95 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -52.02 65.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.42 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -69.53 -28.78 66.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -78.55 -32.48 47.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.913 HD22 ' O ' ' B' ' 635' ' ' SER . 0.1 OUTLIER -90.14 -13.4 35.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.977 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.587 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.4 -41.17 13.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.465 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -56.1 -30.03 61.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.621 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -62.19 -24.25 67.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.962 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.6 m-90 -87.91 5.65 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 107.972 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 89.56 53.59 2.41 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.562 1.164 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.465 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 107.6 163.09 21.55 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -101.42 -14.39 17.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 0.749 . . . . 0.0 109.968 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.55 17.22 46.98 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.57 138.06 34.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -52.33 -28.93 21.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.46 -71.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.587 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.0 t80 -50.25 -36.7 32.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.99 -53.33 58.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.66 -23.7 50.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.962 HG21 ' NE1' ' B' ' 643' ' ' TRP . 44.5 t -80.15 -44.6 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.505 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.92 -46.61 52.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.609 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.71 -37.4 86.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 68.4 mttt -65.74 -32.38 73.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.24 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.829 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 67.3 t-105 -72.28 -57.51 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.027 ' O ' HG22 ' B' ' 663' ' ' THR . 12.5 t70 -62.3 -30.94 71.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.609 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -52.64 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.43 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 73.0 p -51.31 -24.69 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.829 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.97 -83.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.027 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.74 -26.3 0.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 110.367 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.535 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.9 tp10 -64.74 -49.94 68.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.913 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -78.08 -27.93 48.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -69.73 -50.83 39.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.495 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.6 m-20 -60.56 -53.15 60.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.662 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -49.61 -44.92 47.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 -180.0 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.913 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -60.72 -39.48 88.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.8 mt-30 -63.24 -50.64 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 110.323 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . 0.43 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 10.1 t30 -72.46 -25.55 61.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.595 ' HA ' ' HB1' ' A' ' 53' ' ' ALA . 1.2 tm? -76.47 -42.33 44.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.714 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -83.02 -17.83 41.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.3 mmt85 -71.35 -27.53 63.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.826 HG21 ' CB ' ' A' ' 49' ' ' ALA . 51.7 m -103.95 -10.64 17.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.836 HG21 HG13 ' B' ' 618' ' ' ILE . 10.9 mt -95.22 -55.11 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.772 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 29.3 t -47.15 -31.25 3.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.32 -22.45 66.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.78 -45.63 93.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.402 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -73.15 -46.06 53.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.402 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.849 ' HB3' HG21 ' A' ' 80' ' ' VAL . 13.5 mt -56.67 -43.15 80.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.542 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -68.66 -48.08 64.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -31.36 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.471 ' HG2' ' CD ' ' B' ' 638' ' ' LYS . 2.1 mp0 -92.29 -45.22 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.787 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -59.85 -51.55 69.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.76 -30.52 14.71 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.449 1.093 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -84.99 -28.57 25.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.585 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.9 t80 -72.18 -52.82 14.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 111.031 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -39.13 -38.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.145 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.42 -39.2 85.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.877 HD13 ' HG3' ' B' ' 631' ' ' GLU . 50.0 mt -65.1 -55.11 22.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.468 ' O ' HD21 ' A' ' 68' ' ' LEU . 2.9 m -53.67 -45.47 70.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -53.06 48.27 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 31.2 m-20 -60.36 -33.51 72.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 0.748 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.666 HD11 HD22 ' B' ' 629' ' ' LEU . 4.1 mt -60.58 -44.81 95.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.882 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.9 OUTLIER -68.98 -42.21 76.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.519 HG22 HE21 ' A' ' 27' ' ' GLN . 1.1 m -52.2 -55.33 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 -179.945 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.519 HE21 HG22 ' A' ' 26' ' ' THR . 17.5 mm-40 -59.68 -43.61 93.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.089 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.593 HG21 ' HE2' ' A' ' 65' ' ' LYS . 30.0 mt -58.15 -40.09 75.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -68.23 -40.81 81.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.435 ' O ' ' HB ' ' A' ' 34' ' ' THR . 18.6 mm-40 -54.25 -48.81 70.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.939 HG21 HD21 ' B' ' 669' ' ' LEU . 28.5 t -63.68 -56.78 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -48.91 -35.94 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.277 -179.945 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.66 -55.82 4.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.003 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.485 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.85 -40.68 69.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.384 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.609 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.81 -19.58 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.98 -54.27 36.48 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.4 m -62.41 -17.19 58.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 109.965 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.792 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -85.36 -70.07 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.34 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.83 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -53.19 -22.41 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.292 179.957 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.449 ' C ' ' CG ' ' A' ' 41' ' ' GLN . . . -88.11 -0.37 83.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.501 1.126 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.818 ' OE1' HG21 ' B' ' 611' ' ' ILE . 9.7 mt-30 -154.8 114.87 3.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 71.3 m95 . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.587 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -73.4 -67.09 1.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.9 p -53.26 -27.53 22.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 0.0 110.415 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.732 ' C ' HG21 ' B' ' 675' ' ' THR . . . -69.47 -53.66 18.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.884 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -75.66 -57.3 3.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.8 OUTLIER -37.97 -49.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.356 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -63.84 -49.08 74.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -56.14 -30.09 61.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.964 HG12 ' OE1' ' A' ' 58' ' ' GLN . 6.6 t -73.33 -53.3 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.8 t -49.68 -54.73 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.4 ttm180 -56.27 -51.54 67.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.471 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.1 t80 -56.54 -44.81 81.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.964 ' OE1' HG12 ' A' ' 54' ' ' VAL . 20.8 mt-30 -54.83 -57.56 11.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -52.36 -32.82 40.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.544 ' C ' HD23 ' B' ' 665' ' ' LEU . . . -73.01 -35.16 66.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.842 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.87 -34.14 69.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 11.6 m-80 -69.44 -53.59 18.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.537 ' HB3' HG22 ' B' ' 661' ' ' THR . 14.6 mtpt -49.37 -42.86 43.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.451 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -71.0 -44.23 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.96 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.726 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -52.89 -32.58 45.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.38 -57.11 4.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.458 ' OE1' ' N ' ' A' ' 67' ' ' GLU . 0.1 OUTLIER -56.52 -24.07 43.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 110.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.882 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.6 tp -71.59 -60.96 1.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.28 -50.83 72.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.3 pt-20 -48.51 -46.42 38.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.508 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 89.7 mt -72.57 -52.15 24.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.959 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.411 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -54.11 -26.61 28.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.4 -28.64 17.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.387 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.0 m-80 -55.77 -28.69 57.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.787 HG21 ' HB2' ' A' ' 14' ' ' ALA . 11.2 mm -71.65 -41.61 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.075 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.46 ' NH2' ' O ' ' A' ' 80' ' ' VAL . 5.2 mmp_? -60.2 -25.72 65.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -80.55 -27.06 37.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.283 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.439 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.07 -20.73 65.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.0 16.45 12.54 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.849 HG21 ' HB3' ' A' ' 10' ' ' LEU . 3.9 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.818 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -69.94 -40.99 75.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 110.3 -179.973 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.65 -23.5 27.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.484 ' O ' HG21 ' A' ' 34' ' ' THR . . . -46.97 -52.96 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.846 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.7 -50.91 69.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.42 -29.62 49.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 110.036 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.476 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.31 -34.52 65.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 179.946 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.906 HG13 HG21 ' B' ' 676' ' ' ILE . 38.7 mm -65.7 -44.08 93.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -55.0 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.68 -32.98 47.94 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.034 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.64 ' HB3' HG23 ' A' ' 31' ' ' VAL . 4.5 m120 -76.3 -30.32 57.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 0.738 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.888 HG23 ' O ' ' B' ' 618' ' ' ILE . 39.3 t -67.23 -56.03 15.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 81.4 p -58.26 -38.16 76.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.481 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 46.2 m -51.03 -51.95 47.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.993 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.586 HG13 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -69.28 -29.87 43.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -58.26 -50.41 73.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.628 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . 0.487 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.1 m -80.07 -46.51 16.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.024 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.587 HD23 HG23 ' A' ' 20' ' ' ILE . 2.0 mt -42.04 -50.03 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.951 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.666 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -59.23 -39.19 81.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' B' ' 627' ' ' SER . 15.9 t70 -66.16 -50.14 64.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . 0.877 ' HG3' HD13 ' A' ' 20' ' ' ILE . 0.3 OUTLIER -61.5 -34.01 74.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 -179.983 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.74 -39.53 39.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.8 tptt -57.31 -32.27 66.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 0.75 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.489 ' O ' HG23 ' B' ' 637' ' ' THR . 33.3 mm-40 -69.95 -17.96 63.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.812 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -93.37 -30.2 15.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -52.15 -37.07 53.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.508 ' O ' ' HB3' ' B' ' 640' ' ' ALA . 0.3 OUTLIER -70.15 -65.19 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.402 -179.989 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.56 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -52.05 -28.74 18.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.977 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.812 HD22 ' O ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -89.02 -21.04 23.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 -179.976 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.797 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.7 -36.91 11.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.442 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.67 -30.44 68.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.779 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -60.53 -17.65 47.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.936 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.0 m-90 -93.41 -38.46 11.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 0.0 108.029 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.87 65.14 0.06 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.442 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 81.97 140.79 3.38 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.73 159.81 33.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 0.759 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 66.09 6.23 31.09 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . 0.461 ' O ' ' N ' ' B' ' 652' ' ' GLN . 27.6 p -75.93 145.97 40.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 72.6 tt0 -49.23 -46.82 46.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.31 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.32 -61.49 2.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.797 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 9.0 t80 -59.88 -29.55 68.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.4 mt-30 -59.92 -54.83 41.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.13 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.441 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -57.23 -22.61 44.37 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 -179.963 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.936 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.9 t -81.46 -43.06 20.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 0.779 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.594 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -56.05 -50.59 70.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.492 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.5 pt20 -63.81 -39.07 93.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.4 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 20.1 mtmt -65.75 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.747 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 30.8 t-105 -70.44 -54.6 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.057 ' O ' HG22 ' B' ' 663' ' ' THR . 29.1 t0 -64.39 -34.78 78.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.492 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.42 -85.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.537 HG22 ' HB3' ' A' ' 63' ' ' LYS . 81.6 p -50.3 -27.09 5.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.435 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.747 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -57.66 -83.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.057 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.29 -26.13 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.392 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.525 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.5 tp10 -65.13 -49.92 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.934 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.17 -24.95 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -72.69 -57.39 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.4 p30 -56.28 -41.77 76.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.495 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.03 -44.15 97.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.939 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -61.49 -35.39 77.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.312 179.931 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.3 mt-30 -65.33 -50.53 65.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 19.2 t30 -73.56 -25.76 60.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.873 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.6 tm? -72.66 -40.97 65.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.74 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.67 -27.67 37.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.484 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.4 mmt180 -67.05 -26.65 66.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.732 HG21 ' C ' ' A' ' 49' ' ' ALA . 2.7 m -102.58 -10.93 18.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.385 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.906 HG21 HG13 ' B' ' 618' ' ' ILE . 7.9 mt -99.25 -52.16 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.846 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 25.1 t -46.2 -29.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.437 ' OE2' ' O ' ' B' ' 675' ' ' THR . 16.5 pt-20 -61.68 -21.86 64.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.502 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.608 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.427 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.96 -45.73 56.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.4 t -70.62 -30.8 67.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.396 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.815 HD13 HG23 ' A' ' 75' ' ' ILE . 14.9 mt -74.55 -56.83 4.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.32 -26.89 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.427 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.6 -38.11 80.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 33.1 mm-40 -98.03 -48.84 4.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.264 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -51.72 -52.99 44.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.22 -30.11 7.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 179.953 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -85.74 -34.79 21.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.615 ' HA ' HD12 ' A' ' 20' ' ' ILE . 76.5 t80 -62.96 -53.74 49.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.15 . . . . 0.0 111.025 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.5 mt-10 -37.68 -30.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -72.6 -45.88 56.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.615 HD12 ' HA ' ' A' ' 17' ' ' PHE . 12.1 mt -64.06 -45.0 97.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.673 ' O ' HD21 ' A' ' 68' ' ' LEU . 0.4 OUTLIER -61.89 -54.83 36.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.994 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.79 -52.51 48.1 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.452 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 11.1 t0 -57.46 -43.38 83.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 0.768 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.72 HD23 HG13 ' B' ' 625' ' ' ILE . 3.7 mt -51.19 -45.76 61.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -70.39 -31.75 69.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.444 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 4.5 m -64.07 -56.84 12.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 110.37 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.574 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -55.29 -49.18 72.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.98 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.529 HG21 ' HE3' ' A' ' 65' ' ' LYS . 1.4 mt -52.63 -47.27 49.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -58.69 -40.85 84.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.272 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.428 ' HG2' ' O ' ' A' ' 26' ' ' THR . 36.9 mm-40 -56.44 -49.67 73.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.291 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.846 HG21 HD21 ' B' ' 669' ' ' LEU . 23.5 t -63.99 -56.97 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.406 ' HG2' ' OE1' ' A' ' 58' ' ' GLN . 8.1 mt-10 -47.76 -38.1 14.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.946 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -77.41 -55.87 5.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.621 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.88 -42.93 69.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.363 -179.952 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.628 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.07 -27.85 15.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.05 -35.3 59.21 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.471 1.107 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.486 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.4 OUTLIER -83.15 -10.02 58.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 0.795 . . . . 0.0 109.987 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.816 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -93.17 -61.74 1.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.788 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -50.21 -31.59 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.312 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.19 -3.31 88.95 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.502 1.127 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.568 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -132.92 98.31 4.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.57 0.806 . . . . 0.0 110.34 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.568 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 69.7 m95 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 108.0 -179.954 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -66.59 -68.98 1.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.485 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 41.1 p -53.59 -29.36 37.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 110.431 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.628 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -67.96 -49.38 62.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 1.012 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.03 -59.19 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.945 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.491 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -41.41 -40.24 1.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.491 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -74.28 -45.96 44.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.509 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -60.58 -28.36 68.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 1.012 HG23 ' O ' ' A' ' 50' ' ' ALA . 5.8 t -73.99 -43.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.45 HG23 ' O ' ' A' ' 51' ' ' GLN . 34.9 t -58.52 -54.8 28.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -55.2 -51.89 65.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.458 ' HE1' HD11 ' B' ' 665' ' ' LEU . 1.7 t80 -60.44 -43.03 97.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.981 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.449 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -57.35 -57.03 14.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.274 -179.939 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.408 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -56.18 -27.45 54.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.453 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -80.2 -28.6 38.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.805 ' HB1' ' HE3' ' A' ' 65' ' ' LYS . . . -55.71 -49.59 72.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.598 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 0.9 OUTLIER -58.53 -48.31 81.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.414 ' HB3' ' CG2' ' B' ' 661' ' ' THR . 12.2 mtpp -49.85 -41.94 46.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.413 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.6 OUTLIER -72.01 -48.69 42.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.805 ' HE3' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -54.9 -30.96 59.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -71.68 -54.9 8.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.491 ' OE2' HG21 ' B' ' 661' ' ' THR . 0.1 OUTLIER -63.53 -20.56 65.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -180.0 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.673 HD21 ' O ' ' A' ' 21' ' ' SER . 2.6 tp -71.35 -59.94 2.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.526 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.0 t0 -61.74 -50.67 71.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.551 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 0.9 OUTLIER -48.43 -49.5 34.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.589 HG23 ' CH2' ' B' ' 643' ' ' TRP . 92.4 mt -70.36 -53.13 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.3 p -55.68 -24.56 34.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.031 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.7 m -92.79 -30.13 15.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.425 ' CG ' ' NE1' ' B' ' 643' ' ' TRP . 1.3 m-80 -49.34 -55.28 13.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.815 HG23 HD13 ' A' ' 10' ' ' LEU . 1.7 mp -63.06 -44.78 99.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -50.94 -32.59 21.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.963 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -83.22 -17.38 42.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.496 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.66 -26.37 68.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.51 19.49 7.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.707 HG21 HG22 ' A' ' 75' ' ' ILE . 2.6 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.524 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.249 -0.648 . . . . 0.0 109.249 . . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.42 -51.5 62.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.34 -16.89 41.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.456 ' O ' HG21 ' A' ' 34' ' ' THR . . . -47.12 -51.09 18.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.877 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -58.29 -48.12 81.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.92 -29.71 21.26 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.508 1.13 . . . . 0.0 109.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.84 -34.15 60.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.983 HG13 HG21 ' B' ' 676' ' ' ILE . 37.0 mm -66.31 -47.57 83.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . 0.4 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -53.0 -67.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.16 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.15 -32.07 20.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.576 ' HB3' HG23 ' A' ' 31' ' ' VAL . 5.7 m120 -77.12 -30.49 55.25 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.886 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.0 t -66.35 -55.61 17.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 40.7 p -63.76 -33.79 76.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.989 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 25.6 m -54.21 -42.38 69.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 109.953 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.72 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.89 -40.14 59.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.9 t-160 -56.41 -48.41 77.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.624 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -74.99 -42.92 56.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.478 ' HB2' ' O ' ' B' ' 624' ' ' SER . 5.2 mt -50.7 -54.1 25.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.689 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -58.63 -32.58 69.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.985 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -64.74 -37.79 88.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -75.55 -38.35 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.278 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.404 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.33 -40.51 48.62 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.956 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.671 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.3 OUTLIER -50.1 -34.62 22.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.296 179.966 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.5 ' HG3' ' CD ' ' B' ' 638' ' ' LYS . 2.0 tt0 -69.91 -34.62 73.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.623 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -76.02 -19.88 58.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.039 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.59 -52.43 63.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.4 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -72.14 -27.78 62.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 0.0 110.371 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.5 ' CD ' ' HG3' ' B' ' 634' ' ' GLN . 22.4 mtpp -80.85 -24.32 38.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.623 HD12 ' HB3' ' B' ' 635' ' ' SER . 10.7 mt -98.17 -11.81 22.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.731 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.55 -37.43 7.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.441 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -58.5 -30.69 67.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.618 ' HB1' ' HA ' ' A' ' 75' ' ' ILE . . . -63.1 -19.53 64.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.951 ' NE1' HG21 ' B' ' 654' ' ' VAL . 14.6 m-90 -91.7 -38.52 12.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 107.961 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.79 66.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 82.65 139.1 3.21 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.445 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -70.61 156.84 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.981 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 64.68 8.69 34.63 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.001 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . 0.468 ' O ' ' N ' ' B' ' 652' ' ' GLN . 52.5 p -75.58 147.98 39.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 0.782 . . . . 0.0 110.0 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -49.78 -45.78 50.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -57.89 -61.71 2.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.731 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 10.3 t80 -58.98 -30.67 68.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.468 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.7 mt-30 -58.67 -53.68 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.447 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -56.84 -24.73 50.41 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.504 1.128 . . . . 0.0 110.963 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.951 HG21 ' NE1' ' B' ' 643' ' ' TRP . 48.6 t -80.41 -47.36 21.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.555 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.9 OUTLIER -50.06 -49.95 49.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.47 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.2 pt20 -66.39 -35.5 80.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.5 mtmt -66.75 -28.46 68.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.806 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 60.1 t-105 -75.24 -55.58 5.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.556 1.16 . . . . 0.0 108.016 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.022 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -62.47 -30.84 71.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.48 -89.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.491 HG21 ' OE2' ' A' ' 67' ' ' GLU . 46.6 p -50.34 -24.88 3.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.393 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.806 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.4 -84.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.022 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -26.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.423 179.982 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.462 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 9.8 tp10 -65.76 -49.87 66.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.253 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.853 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.7 tm? -79.09 -26.51 42.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -71.86 -56.71 5.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.477 ' CG ' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -58.67 -42.71 89.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.477 ' N ' ' CG ' ' B' ' 667' ' ' ASN . . . -58.74 -43.75 90.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.852 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -61.29 -40.16 93.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 109.346 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -62.74 -52.32 63.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -70.84 -25.81 63.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.75 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.0 OUTLIER -75.94 -43.41 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.687 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -80.7 -16.66 53.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.4 OUTLIER -70.62 -26.83 63.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.628 HG21 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -105.6 -11.51 16.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.391 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.983 HG21 HG13 ' B' ' 618' ' ' ILE . 10.1 mt -94.86 -53.11 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.877 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 96.6 p -43.81 -30.81 0.71 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.99 -34.82 78.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.972 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.804 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.327 -0.619 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.21 -44.29 63.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.5 t -69.36 -31.72 70.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.415 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.794 HD13 HG23 ' A' ' 75' ' ' ILE . 15.6 mt -73.11 -56.48 5.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.447 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -54.19 -27.63 35.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.422 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.21 -34.88 77.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.335 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 63.4 mm-40 -99.43 -45.71 5.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.3 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.77 -46.99 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.64 -28.58 7.0 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.134 . . . . 0.0 110.978 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -85.64 -31.29 22.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.771 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.688 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.5 t80 -72.94 -55.14 7.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 111.029 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -38.07 -37.51 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.265 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.3 ttt180 -65.96 -44.14 85.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.688 HD12 ' HA ' ' A' ' 17' ' ' PHE . 17.5 mt -63.22 -48.0 89.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.542 ' HB3' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.95 -51.67 69.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.05 -52.23 50.5 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.84 -32.49 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.754 . . . . 0.0 109.33 179.938 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.66 HD23 HG13 ' B' ' 625' ' ' ILE . 3.2 mt -61.12 -41.25 96.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.5 ' CE ' ' HG3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -74.41 -38.06 63.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -58.9 -44.61 91.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.498 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 57.2 mm-40 -68.95 -44.87 72.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 43.1 mt -56.16 -57.11 9.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -55.89 -39.59 71.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -54.47 -47.64 72.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.873 HG13 HD12 ' B' ' 618' ' ' ILE . 30.1 t -66.41 -55.17 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.455 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 13.3 mt-10 -45.46 -44.31 12.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.34 -54.58 9.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.04 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.615 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.63 -42.71 68.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.366 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.823 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -53.72 -29.79 40.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.27 -48.67 32.77 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.412 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 1.4 m -67.23 -23.28 65.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 0.0 109.987 -179.97 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.63 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -78.66 -64.5 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.972 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.823 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -51.28 -21.97 2.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.406 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -89.75 -11.68 63.43 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.429 1.08 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.525 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -128.72 100.18 5.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 0.782 . . . . 0.0 110.342 179.939 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.597 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 51.7 m95 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 108.031 -179.999 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.597 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.28 -65.53 2.32 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.493 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 6.9 p -52.06 -28.37 17.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 110.435 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.613 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -71.32 -52.45 18.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.784 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -74.52 -60.82 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -40.38 -42.6 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.256 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -71.9 -42.88 66.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.575 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -57.47 -59.56 4.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.784 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.48 -37.44 38.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.976 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.1 t -57.64 -54.39 32.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.404 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -63.01 -49.77 73.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 110.321 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.696 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -56.57 -38.43 71.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.983 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.446 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 3.0 mm-40 -60.67 -55.77 29.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.456 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 23.3 mm-40 -54.33 -31.06 53.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 110.262 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.499 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -77.79 -30.34 51.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.732 ' HB1' ' HE3' ' A' ' 65' ' ' LYS . . . -55.94 -38.07 69.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.639 ' H ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -66.14 -44.02 85.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.289 179.976 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.6 mmmt -60.81 -33.63 73.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.427 ' HA ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -76.31 -40.99 50.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.283 -179.966 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.732 ' HE3' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -59.23 -47.45 85.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -55.76 22.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.654 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -56.82 -27.3 59.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.325 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.542 HD22 ' HB3' ' A' ' 21' ' ' SER . 6.7 mt -73.78 -54.86 7.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.539 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -64.24 -48.7 74.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.947 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -49.48 -46.49 48.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.654 HD12 ' HG2' ' A' ' 67' ' ' GLU . 14.8 mt -73.65 -54.7 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.4 p -57.06 -19.02 16.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 69' ' ' ASP . 20.1 m -92.4 -33.66 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.375 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -48.43 -54.54 13.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.794 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -59.1 -46.7 91.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.28 -42.25 63.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.65 -16.45 57.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.598 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.51 -24.67 67.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.66 18.48 6.07 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.804 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 3.8 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.492 0.76 . . . . 0.0 109.245 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.481 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.84 -49.1 77.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.76 -19.25 31.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.48 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.59 -51.9 11.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.644 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -56.88 -51.06 70.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -29.6 53.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.446 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.75 -36.1 65.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.923 HG13 HG21 ' B' ' 676' ' ' ILE . 29.8 mm -64.34 -50.39 76.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -49.56 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.98 -32.04 26.33 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 111.023 179.939 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.543 ' HB3' HG23 ' A' ' 31' ' ' VAL . 5.8 m120 -75.7 -31.87 59.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 0.802 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.888 HG22 HD22 ' B' ' 669' ' ' LEU . 46.6 t -65.79 -56.29 15.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 50.4 p -63.62 -34.72 78.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.438 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.504 ' O ' HD12 ' B' ' 628' ' ' LEU . 14.7 m -53.22 -41.86 65.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.0 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.66 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -74.92 -38.85 44.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -56.71 -52.27 65.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.588 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . 0.4 ' O ' ' HB3' ' B' ' 630' ' ' ASP . 0.9 OUTLIER -72.95 -40.41 65.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.962 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.504 HD12 ' O ' ' B' ' 624' ' ' SER . 8.6 mt -51.86 -50.89 60.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.708 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -62.42 -36.2 81.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . 0.4 ' HB3' ' O ' ' B' ' 627' ' ' SER . 12.1 t0 -63.26 -33.34 75.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -76.76 -41.53 44.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.482 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -73.18 -38.43 54.42 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.666 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.2 OUTLIER -51.41 -33.8 31.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 0.76 . . . . 0.0 109.337 -179.967 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.404 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 9.4 mm-40 -71.57 -27.62 63.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.647 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -80.94 -33.6 33.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.968 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -43.75 -40.05 4.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.409 HG23 ' H ' ' B' ' 637' ' ' THR . 0.7 OUTLIER -74.36 -36.25 63.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.387 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' B' ' 635' ' ' SER . 12.9 mtmt -71.58 -29.95 65.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.647 HD22 ' O ' ' B' ' 635' ' ' SER . 2.3 mm? -90.94 -19.05 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.594 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.0 -37.43 9.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.531 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.05 -28.81 66.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.517 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -64.14 -29.45 70.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.966 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.8 m-90 -80.74 -38.57 28.48 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.34 47.88 0.07 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.478 1.112 . . . . 0.0 111.011 -179.954 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 112.91 161.32 14.9 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.523 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -106.39 69.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 0.747 . . . . 0.0 110.021 179.975 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . 168.97 -28.85 0.15 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -53.36 150.34 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.064 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 -50.17 -39.74 44.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.271 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -49.08 -74.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.451 1.095 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.594 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.3 t80 -50.97 -35.73 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 2.4 mt-30 -57.29 -53.83 53.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.4 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -56.0 -24.39 42.52 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.966 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.6 t -80.16 -45.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.49 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.57 -44.84 47.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.692 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -67.48 -34.64 77.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.4 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 84.3 mttt -68.07 -35.8 78.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.825 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.4 t-105 -70.1 -54.97 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 108.047 179.954 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 0.995 ' O ' HG22 ' B' ' 663' ' ' THR . 26.8 t70 -64.73 -30.94 71.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.692 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.76 -87.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.35 179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.427 HG23 ' H ' ' B' ' 661' ' ' THR . 43.9 p -50.87 -24.24 3.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.403 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.825 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.49 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 0.995 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.02 -28.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 110.384 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.499 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 13.7 tp10 -62.71 -50.4 71.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.884 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.23 -30.64 48.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.233 -179.951 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -66.15 -49.23 68.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.486 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.4 m-20 -61.93 -52.96 61.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.696 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -50.5 -44.12 55.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.067 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.888 HD22 HG22 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -60.19 -39.5 86.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -63.74 -51.79 63.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -71.22 -25.74 62.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.631 HD13 ' C ' ' B' ' 672' ' ' LEU . 0.9 OUTLIER -75.94 -41.53 51.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.736 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -83.35 -16.71 45.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 12.6 mmm-85 -70.63 -28.67 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.613 HG21 ' HB3' ' A' ' 49' ' ' ALA . 91.4 m -103.65 -10.82 18.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.923 HG21 HG13 ' B' ' 618' ' ' ILE . 11.5 mt -95.82 -53.75 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.566 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 15.5 t -45.09 -30.96 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.988 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.24 -27.59 69.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.988 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.644 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.97 -46.08 37.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.87 -34.21 76.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.406 179.955 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.962 HD23 ' OE2' ' A' ' 13' ' ' GLU . 45.4 mt -65.1 -56.02 15.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.518 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.76 -26.42 61.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.43 -40.5 73.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 110.298 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.962 ' OE2' HD23 ' A' ' 10' ' ' LEU . 1.1 pt-20 -93.62 -28.24 16.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.667 ' HB2' HD11 ' B' ' 639' ' ' LEU . . . -71.2 -33.04 69.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.04 -33.02 86.13 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.009 179.96 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -77.98 -29.09 49.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 0.753 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.665 ' HA ' HD12 ' A' ' 20' ' ' ILE . 88.8 t80 -75.92 -56.87 4.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -37.08 -37.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.13 -44.94 78.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.665 HD12 ' HA ' ' A' ' 17' ' ' PHE . 17.2 mt -63.07 -45.03 99.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.477 ' HA ' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -53.59 -54.59 35.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.016 179.963 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.7 -46.69 93.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.43 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 1.2 m-20 -59.64 -35.34 74.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.638 HD23 HG13 ' B' ' 625' ' ' ILE . 3.6 mt -65.93 -45.71 80.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.4 OUTLIER -69.91 -37.88 76.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.969 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.442 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.6 m -59.59 -57.0 14.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 33.9 mm-40 -57.14 -47.62 80.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.267 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.607 HG21 ' HE2' ' A' ' 65' ' ' LYS . 6.0 mt -52.83 -39.6 32.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.83 -40.94 92.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.442 ' HG2' ' O ' ' A' ' 26' ' ' THR . 65.1 mm-40 -54.64 -50.03 69.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.856 HG21 HD21 ' B' ' 669' ' ' LEU . 25.5 t -61.47 -57.63 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.401 ' HG2' ' NE2' ' A' ' 58' ' ' GLN . 4.8 mt-10 -47.71 -37.24 12.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.8 -55.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.988 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.474 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.13 -45.29 68.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.428 179.978 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.732 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -51.33 -23.54 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.338 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.07 -44.7 73.39 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 111.038 179.972 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.9 m -71.55 -22.98 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.984 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.773 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -77.59 -67.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.347 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.732 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.38 -18.8 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.34 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -83.47 2.1 87.71 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.475 1.109 . . . . 0.0 111.044 179.927 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.64 ' NE2' HD13 ' B' ' 611' ' ' ILE . 22.4 tt0 -158.26 117.14 3.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.571 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 56.7 m95 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 107.993 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.549 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.59 -67.35 1.92 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 22.0 p -53.31 -28.51 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 0.0 110.452 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.694 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -71.21 -49.67 41.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.872 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.93 -52.94 14.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.423 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.3 tm0? -43.47 -56.04 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.549 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -60.22 -33.12 71.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.575 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -72.65 -33.21 66.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.872 HG23 ' O ' ' A' ' 50' ' ' ALA . 12.1 t -76.7 -42.03 33.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.549 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.41 -52.06 64.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.533 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.1 OUTLIER -58.3 -47.1 84.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.241 -179.961 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.566 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -64.76 -41.94 95.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.478 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -58.89 -57.47 12.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.319 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.408 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 3.0 mm-40 -52.63 -34.34 50.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.438 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.03 -29.31 49.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 58' ' ' GLN . . . -56.39 -29.61 61.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.625 ' ND2' ' N ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -79.29 -41.63 27.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.78 -39.95 68.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.541 ' NE2' HD11 ' B' ' 629' ' ' LEU . 2.2 mm100 -74.24 -50.42 19.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.607 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -51.35 -32.29 25.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -74.71 -53.61 8.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.435 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 1.4 mp0 -60.9 -23.61 65.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.691 HD23 ' HZ3' ' B' ' 658' ' ' TRP . 66.7 mt -71.8 -61.12 1.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.17 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.8 OUTLIER -59.41 -50.96 71.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.955 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.526 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -50.57 -47.48 57.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.526 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 89.7 mt -71.44 -52.68 24.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.44 1.088 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 m -56.3 -24.36 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 179.986 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.494 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -90.52 -31.42 16.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -55.29 -21.36 14.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.736 HD12 HD12 ' B' ' 639' ' ' LEU . 6.2 mm -74.5 -53.61 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -26.84 6.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -77.25 -25.69 51.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -65.79 -22.58 66.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.76 18.52 8.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.966 179.957 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.518 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.2 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.491 0.759 . . . . 0.0 109.293 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.64 HD13 ' NE2' ' A' ' 41' ' ' GLN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -62.29 -38.82 90.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.316 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.96 -18.42 30.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 109.349 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.466 ' O ' HG21 ' A' ' 34' ' ' THR . . . -53.29 -54.83 30.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.81 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.7 -52.06 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.74 -30.66 45.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.453 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.29 -39.36 68.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.921 ' O ' HG23 ' B' ' 622' ' ' VAL . 40.6 mm -60.43 -46.68 94.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -53.6 -58.45 7.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.33 -36.97 85.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.042 179.947 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.1 m120 -72.08 -32.61 67.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.921 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.5 t -61.74 -55.08 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 43.7 p -64.52 -34.31 77.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.49 ' O ' ' CG ' ' B' ' 628' ' ' LEU . 75.8 m -53.51 -42.53 67.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.987 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.641 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -74.64 -39.8 47.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -58.06 -48.6 79.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.64 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -75.45 -39.77 58.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.037 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.49 ' CG ' ' O ' ' B' ' 624' ' ' SER . 10.5 mt -52.94 -52.85 56.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.716 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -59.48 -35.14 73.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.44 -34.93 78.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -76.98 -40.28 47.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.549 ' CA ' HD13 ' A' ' 20' ' ' ILE . . . -70.81 -39.06 65.77 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.642 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -52.34 -36.06 52.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 0.765 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.545 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 7.3 mt-30 -67.35 -25.57 66.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 110.309 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.484 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -83.73 -36.62 23.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 0.0 110.002 -179.983 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -43.79 -53.64 5.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -61.93 -27.01 68.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.35 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.545 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.9 mttp -77.98 -45.12 24.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.736 HD12 HD12 ' A' ' 75' ' ' ILE . 2.9 mm? -74.19 -16.4 60.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.319 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.724 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -38.51 5.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.439 ' HA ' ' N ' ' B' ' 645' ' ' GLY . . . -64.96 -28.7 69.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.626 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -59.8 -39.22 84.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.989 ' NE1' HG21 ' B' ' 654' ' ' VAL . 25.4 m-90 -74.3 -8.05 54.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 108.034 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 113.15 18.71 7.1 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.439 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 125.35 169.6 12.93 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.566 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 86.5 p -97.25 -17.95 19.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.044 179.944 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -91.96 18.23 54.2 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.497 1.123 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.84 140.88 41.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.017 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -56.52 -24.07 44.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -58.43 -72.14 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.724 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.6 t80 -50.89 -30.61 15.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.045 179.941 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.433 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 1.9 mt-30 -57.75 -55.73 31.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.255 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . 0.482 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.12 34.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.989 HG21 ' NE1' ' B' ' 643' ' ' TRP . 22.2 t -79.3 -42.63 23.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 0.755 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.19 -54.99 24.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.552 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.3 pm0 -63.93 -35.88 82.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.339 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.411 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.2 OUTLIER -65.79 -28.86 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.968 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.818 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 61.9 t-105 -76.18 -55.31 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.03 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -64.09 -28.56 69.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.995 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.552 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.88 -89.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.438 HG23 ' H ' ' B' ' 661' ' ' THR . 41.2 p -51.1 -23.94 3.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.951 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.818 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.19 -83.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.03 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.35 -28.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.983 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.438 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 27.1 tp10 -62.29 -49.46 75.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.102 . . . . 0.0 110.34 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.844 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -78.8 -32.45 46.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.79 -48.71 73.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.473 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.5 m-20 -63.31 -52.54 61.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.566 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -50.54 -43.42 56.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.865 HD22 HG22 ' B' ' 622' ' ' VAL . 1.0 OUTLIER -60.26 -45.72 92.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.514 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -57.21 -53.85 53.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.3 t30 -69.36 -24.79 63.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.841 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.8 tm? -74.99 -43.39 54.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.786 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -82.27 -20.54 37.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.514 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.8 mmt180 -70.23 -28.31 65.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.694 HG21 ' CB ' ' A' ' 49' ' ' ALA . 27.3 m -105.6 -10.38 16.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.405 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.854 HG21 HG13 ' B' ' 618' ' ' ILE . 5.3 mt -95.66 -52.85 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.81 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 47.0 t -45.8 -29.57 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.96 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.438 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -69.27 -24.14 63.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.357 179.974 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.508 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.33 -48.0 83.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -65.28 -38.38 90.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.421 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.576 HD21 ' HB3' ' B' ' 641' ' ' ALA . 43.0 mt -70.41 -44.52 67.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -29.58 69.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 -179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -31.8 72.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.503 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.0 mt-10 -99.12 -41.84 7.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.588 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -56.61 -56.37 22.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.9 -31.77 10.73 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -77.93 -30.65 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.639 ' HA ' HD12 ' A' ' 20' ' ' ILE . 93.7 t80 -74.41 -56.07 5.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -38.03 -35.73 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.17 -46.84 69.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.639 HD12 ' HA ' ' A' ' 17' ' ' PHE . 20.9 mt -59.8 -44.08 93.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.474 ' HB3' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -61.25 -50.88 71.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.997 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.79 -47.39 86.19 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.15 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.629 ' CB ' HD21 ' B' ' 628' ' ' LEU . 68.2 m-20 -66.34 -45.08 81.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.978 HD23 HD11 ' A' ' 68' ' ' LEU . 14.4 tp -56.08 -43.71 78.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.93 -40.87 78.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.742 HG22 HE22 ' A' ' 30' ' ' GLN . 1.2 m -58.95 -45.74 89.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.36 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.436 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 83.8 mm-40 -62.72 -48.09 80.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.857 HD13 ' NZ ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -53.55 -54.58 17.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 179.964 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.407 ' N ' HG22 ' A' ' 28' ' ' ILE . 0.2 OUTLIER -56.38 -35.21 67.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 -179.946 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.742 HE22 HG22 ' A' ' 26' ' ' THR . 0.0 OUTLIER -62.33 -40.71 97.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.273 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.757 HG21 HD21 ' B' ' 669' ' ' LEU . 7.1 t -71.96 -53.66 19.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.402 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 2.7 mt-10 -49.19 -41.77 37.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -55.04 7.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.032 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.434 HG22 HD11 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.53 -43.65 68.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.567 1.167 . . . . 0.0 110.435 -179.999 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.591 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.79 -28.68 23.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.85 -39.39 55.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.478 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.5 OUTLIER -76.41 -14.26 60.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 0.774 . . . . 0.0 109.996 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.806 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -90.4 -61.15 1.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.701 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -50.38 -27.63 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.11 -7.73 76.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.445 1.091 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.569 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -130.08 100.02 5.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.456 0.739 . . . . 0.0 110.249 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.748 ' CH2' ' HB2' ' B' ' 679' ' ' ALA . 67.2 m95 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 107.978 179.993 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.569 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.607 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.37 1.61 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.6 p -62.86 -28.11 69.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 110.359 -179.984 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.699 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -67.33 -50.3 60.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.876 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.55 -56.91 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 47' ' ' GLY . 0.9 OUTLIER -40.37 -49.56 2.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.328 179.953 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.91 -48.3 71.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.416 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -56.76 -28.98 62.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 50' ' ' ALA . 40.9 t -74.08 -51.36 24.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.6 t -52.52 -54.68 14.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -56.18 -51.16 69.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.503 ' CE2' HG12 ' A' ' 31' ' ' VAL . 2.2 t80 -56.83 -47.11 81.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.463 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 0.7 OUTLIER -53.98 -58.36 7.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.324 179.96 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -51.21 -36.01 39.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.447 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -72.92 -33.23 65.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.605 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.88 -57.25 13.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 8.9 m-80 -49.09 -51.74 29.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.9 mmmt -51.12 -35.38 35.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.439 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -77.44 -32.15 54.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.957 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.857 ' NZ ' HD13 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -71.98 -38.34 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.973 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -69.99 -41.39 74.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.541 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.4 OUTLIER -76.74 -25.35 53.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.978 HD11 HD23 ' A' ' 24' ' ' LEU . 12.9 mt -71.24 -40.1 71.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -50.98 12.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.506 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 10.5 pt-20 -47.47 -46.49 26.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.503 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 24.9 mt -70.78 -36.86 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.12 -30.1 71.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.017 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.06 -29.57 18.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -50.01 -29.12 8.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.863 HG22 HG13 ' A' ' 80' ' ' VAL . 5.8 mm -74.56 -49.44 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.6 -39.21 49.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 110.306 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -77.17 -20.27 55.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.515 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -66.7 -24.27 66.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.947 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.96 16.27 7.43 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.863 HG13 HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.521 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -64.55 -52.36 58.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.967 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.3 -16.03 41.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.467 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.91 -51.17 13.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.775 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.46 -47.48 85.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.61 -31.64 37.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.031 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.401 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.25 -41.06 64.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.975 HG13 HG21 ' B' ' 676' ' ' ILE . 29.1 mm -59.26 -48.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . 0.412 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -52.61 -66.63 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . 0.416 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.07 -32.53 28.04 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.575 ' HB3' HG23 ' A' ' 31' ' ' VAL . 10.5 m120 -75.83 -32.88 59.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.871 HG23 ' O ' ' B' ' 618' ' ' ILE . 45.2 t -62.23 -55.76 21.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 21.7 p -64.68 -31.14 72.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.516 ' O ' HD12 ' B' ' 628' ' ' LEU . 36.2 m -56.21 -43.85 78.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 0.0 110.029 -179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.779 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.16 -38.34 74.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.5 t-160 -59.24 -49.39 78.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.559 -179.939 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.28 -35.76 63.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.956 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.791 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.7 mt -58.23 -48.18 81.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.682 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -66.17 -35.61 80.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -63.94 -32.42 73.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 29.3 mm-40 -77.89 -40.77 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.455 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -72.31 -39.35 57.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.558 1.161 . . . . 0.0 111.019 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -51.41 -36.26 42.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.317 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.468 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 2.6 mt-30 -69.58 -25.87 64.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.253 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.679 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -84.7 -32.26 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.026 -179.986 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -48.57 -51.81 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.446 HG22 ' H ' ' B' ' 637' ' ' THR . 0.1 OUTLIER -67.83 -23.43 65.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 110.409 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.503 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 2.5 mmmt -81.3 -34.9 31.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.679 HD22 ' O ' ' B' ' 635' ' ' SER . 1.5 mm? -87.39 -15.2 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.696 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.74 -34.71 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.576 ' HB3' HD21 ' A' ' 10' ' ' LEU . . . -65.1 -30.38 71.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.609 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.9 -20.86 64.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.947 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.7 m-90 -91.61 -12.72 33.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 108.003 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.61 8.27 6.41 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.453 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 122.58 152.38 8.58 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.935 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.532 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 4.8 t -73.65 163.8 27.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.82 2.36 29.36 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 33.7 p -84.04 147.77 27.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.752 . . . . 0.0 109.982 -179.985 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 4.2 tp10 -49.69 -50.95 41.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.133 . . . . 0.0 110.295 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.06 -71.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.696 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 10.9 t80 -48.86 -37.96 21.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.421 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.8 mm-40 -55.39 -52.95 61.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -58.25 -23.79 53.87 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 110.972 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.947 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.1 t -80.38 -46.77 21.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 0.755 . . . . 0.0 109.268 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.506 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.42 -45.89 56.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.405 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.49 -40.42 89.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.991 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -62.86 -28.97 70.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.849 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 70.3 t-105 -74.4 -56.82 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.007 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 0.974 ' O ' HG22 ' B' ' 663' ' ' THR . 9.6 t70 -61.91 -29.88 70.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.944 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.92 -91.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.412 ' H ' HG23 ' B' ' 661' ' ' THR . 50.2 p -50.14 -24.52 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.849 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.31 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.35 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 0.974 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -48.1 -23.76 0.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 10.4 tp10 -67.47 -49.56 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 110.299 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.869 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.5 tm? -78.68 -25.09 44.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -73.68 -58.2 3.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.482 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -57.57 -42.69 83.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.482 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -58.74 -46.3 87.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.941 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.821 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.7 OUTLIER -58.6 -37.94 76.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . 0.534 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.5 mm100 -63.41 -52.95 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . 0.429 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 6.4 t30 -70.75 -25.4 62.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.744 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.2 tm? -76.24 -43.19 43.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.717 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -82.39 -17.02 46.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . 0.534 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -71.63 -26.42 62.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.986 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.699 HG21 ' CB ' ' A' ' 49' ' ' ALA . 19.4 m -105.94 -9.92 16.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.396 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.975 HG21 HG13 ' B' ' 618' ' ' ILE . 11.3 mt -97.22 -51.48 10.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.775 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 29.6 t -41.49 -29.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.444 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 7.9 pt-20 -69.24 -40.92 77.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.748 ' HB2' ' CH2' ' A' ' 42' ' ' TRP . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.06 -47.31 86.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.96 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.52 -38.79 90.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 110.382 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.529 HD22 ' HB2' ' B' ' 642' ' ' ALA . 40.8 mt -70.26 -44.68 67.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.03 -28.95 69.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.81 -38.87 92.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -95.01 -42.66 8.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' HD21 ' B' ' 639' ' ' LEU . . . -55.03 -49.77 70.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.57 -41.62 42.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.443 1.089 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -72.34 -30.94 65.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.875 ' HA ' HD12 ' A' ' 20' ' ' ILE . 89.3 t80 -74.53 -53.95 8.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 111.042 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -40.51 -36.64 0.6 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.13 -39.67 75.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.875 HD12 ' HA ' ' A' ' 17' ' ' PHE . 14.8 mt -65.14 -42.35 94.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . 0.683 ' HA ' HD11 ' A' ' 68' ' ' LEU . 5.1 t -61.76 -45.66 92.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.025 180.0 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -65.07 -51.66 48.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.551 1.157 . . . . 0.0 111.011 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.584 ' CB ' HD21 ' B' ' 628' ' ' LEU . 5.7 m-20 -60.18 -49.76 76.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.909 ' HA ' HD13 ' B' ' 628' ' ' LEU . 17.6 tp -50.85 -45.39 59.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.4 -43.04 91.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.408 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -52.26 -53.97 37.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -58.89 -46.44 87.85 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.303 179.977 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.511 HG12 HD21 ' B' ' 665' ' ' LEU . 44.1 mt -53.26 -40.24 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -66.21 -41.01 90.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . 0.409 ' O ' ' HB ' ' A' ' 34' ' ' THR . 59.7 mm-40 -54.46 -50.93 66.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.847 HG21 HD21 ' B' ' 669' ' ' LEU . 47.1 t -62.4 -56.43 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.237 -179.96 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -46.88 -38.02 9.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.137 . . . . 0.0 110.323 -179.945 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -54.03 5.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.96 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.806 HG23 ' HB1' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.0 -45.04 67.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 110.363 -179.928 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.635 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -51.95 -34.67 43.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.81 -47.72 18.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.991 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . 0.411 ' O ' HG13 ' B' ' 611' ' ' ILE . 47.5 m -67.34 -33.4 75.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.998 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.525 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -65.14 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.635 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -51.41 -22.32 2.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.24 1.95 83.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.43 1.082 . . . . 0.0 110.957 -179.947 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.641 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -145.22 101.02 3.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 0.753 . . . . 0.0 110.323 -179.967 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.651 ' CD1' ' HA2' ' A' ' 47' ' ' GLY . 56.4 m95 . . . . . 0 C--N 1.326 -0.455 0 N-CA-C 107.933 -1.136 . . . . 0.0 107.933 -179.976 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.513 ' CB ' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.651 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -73.48 -66.72 1.95 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.563 1.164 . . . . 0.0 111.02 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.463 ' O ' ' HB2' ' A' ' 52' ' ' ALA . 51.6 p -50.14 -26.3 4.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 0.794 . . . . 0.0 110.394 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.822 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -77.9 -47.16 19.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.161 . . . . 0.0 109.354 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.73 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.57 -59.97 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.648 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.3 OUTLIER -42.7 -32.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.938 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.463 ' HB2' ' O ' ' A' ' 48' ' ' THR . . . -73.86 -44.31 55.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -62.87 -57.11 11.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.73 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -53.92 -37.35 33.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 179.95 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.648 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.2 t -59.82 -55.12 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.428 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -61.9 -50.42 72.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.336 179.949 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.669 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.7 OUTLIER -55.12 -42.93 73.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 7.0 mm-40 -55.0 -58.48 7.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 -179.966 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.469 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.7 mm-40 -55.19 -27.99 49.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.944 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.46 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.53 -27.6 29.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.896 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.04 -59.58 4.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.957 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.626 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -54.51 -51.23 65.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . 0.753 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.7 OUTLIER -54.04 -34.56 60.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.247 -179.981 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.515 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.75 -36.84 59.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.313 179.972 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.896 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.17 -39.29 75.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -63.24 -50.59 69.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.791 ' OE2' HD11 ' A' ' 71' ' ' ILE . 2.8 tp10 -72.11 -29.35 63.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.75 HD12 ' HZ3' ' B' ' 658' ' ' TRP . 10.6 tp -75.56 -36.62 60.35 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.087 . . . . 0.0 109.348 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 24.9 t70 -77.87 -51.17 10.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.7 pt-20 -50.22 -46.97 55.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.791 HD11 ' OE2' ' A' ' 67' ' ' GLU . 70.8 mt -59.87 -45.56 94.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.946 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 87.8 p -66.17 -22.53 66.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 109.99 -179.976 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.493 ' HA ' ' HD3' ' A' ' 76' ' ' ARG . 1.3 m -91.81 -23.12 19.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.417 ' N ' ' O ' ' A' ' 70' ' ' GLU . 8.5 m-80 -66.1 -22.91 66.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.774 HG22 HG13 ' A' ' 80' ' ' VAL . 16.6 mm -67.41 -57.58 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.493 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -51.82 -30.9 25.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.99 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -76.24 -16.68 59.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 -179.963 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.568 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -78.54 -16.68 57.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.49 13.47 11.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.966 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.774 HG13 HG22 ' A' ' 75' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.515 0.773 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.661 HD13 ' O ' ' B' ' 611' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -76.69 -57.2 3.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.33 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -75.66 -17.62 59.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.806 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -49.47 -51.3 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.847 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -53.32 -53.4 51.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.952 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.28 -30.17 37.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.492 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.72 -36.71 65.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.892 HG13 HG21 ' B' ' 676' ' ' ILE . 27.6 mm -62.92 -46.75 95.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -54.54 -57.46 11.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . 0.406 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -60.87 -39.29 96.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.624 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.5 m120 -69.05 -30.25 68.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.885 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.4 t -66.81 -55.17 19.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 22.1 p -64.11 -32.67 74.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.444 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 70.2 m -54.36 -44.76 72.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.642 HG13 HD12 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -69.94 -32.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.966 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.5 t-160 -63.87 -47.76 79.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 109.624 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 2.1 m -76.06 -34.67 59.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.987 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.909 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.6 mt -59.73 -46.39 89.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.731 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -67.37 -33.98 76.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -32.49 74.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 45.5 mm-40 -78.31 -38.67 41.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.438 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -74.42 -38.11 45.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -51.5 -33.33 31.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -71.2 -30.13 66.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.545 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -83.61 -18.93 36.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.998 -179.947 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -52.54 62.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.417 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -69.83 -34.89 74.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 0.0 110.413 179.957 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.475 ' NZ ' ' HB2' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -74.46 -26.31 59.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.987 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.598 HD21 ' N ' ' A' ' 14' ' ' ALA . 33.1 mt -94.42 -13.64 26.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.787 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.89 -35.34 4.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.441 ' HA ' ' H ' ' B' ' 645' ' ' GLY . . . -59.54 -31.59 69.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.568 ' O ' ' HB2' ' A' ' 78' ' ' ALA . . . -62.3 -19.51 63.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.248 -179.936 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.1 m-90 -92.7 -39.53 11.22 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.63 68.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 74.18 139.69 0.54 Allowed Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.957 -0.857 . . . . 0.0 110.957 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.3 p -70.09 159.09 34.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.757 . . . . 0.0 109.989 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.68 6.16 48.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . 0.434 ' O ' ' CG ' ' B' ' 652' ' ' GLN . 34.4 p -78.17 150.31 33.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.021 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . 0.461 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 12.8 pt-20 -52.22 -51.01 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.66 -71.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.787 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 11.3 t80 -48.76 -36.61 16.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . 0.461 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.7 mm-40 -55.95 -54.59 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.52 -24.2 38.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.133 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 25.5 t -80.61 -46.4 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.557 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.31 -46.11 55.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.338 179.958 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.627 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.73 -36.16 82.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.983 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . 0.453 ' CB ' ' OE2' ' A' ' 67' ' ' GLU . 25.1 mttt -66.62 -34.99 79.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.789 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 66.4 t-105 -67.72 -56.65 8.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 107.981 -179.949 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 1.006 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.83 -29.18 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.971 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.627 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.06 -89.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.753 HG22 ' HG2' ' A' ' 63' ' ' LYS . 67.6 p -50.43 -25.35 3.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.789 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.74 -85.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 1.006 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -42.45 -33.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.435 179.976 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.46 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 23.3 tp10 -56.7 -49.07 76.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.646 HD13 ' HA ' ' A' ' 61' ' ' ALA . 3.7 tp -79.68 -37.49 35.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -55.9 -38.64 70.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.484 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -75.88 -48.06 22.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 -179.938 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.669 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -56.65 -46.35 81.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.847 HD21 HG21 ' A' ' 31' ' ' VAL . 0.9 OUTLIER -60.43 -47.78 84.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.985 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -52.94 63.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -60.54 -28.67 68.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.823 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.4 OUTLIER -71.17 -54.82 9.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.257 -179.997 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.805 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -64.1 -22.57 66.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.263 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -69.74 -32.66 71.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.984 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.822 HG21 ' CB ' ' A' ' 49' ' ' ALA . 87.6 m -106.84 -7.63 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 -179.987 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.892 HG21 HG13 ' B' ' 618' ' ' ILE . 4.1 mt -97.98 -53.28 8.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.847 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 14.6 t -45.11 -29.02 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.439 ' HG2' ' O ' ' B' ' 675' ' ' THR . 16.8 pt-20 -66.29 -24.84 66.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.263 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.403 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -52.98 -47.08 68.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.469 HG22 ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -68.8 -52.12 33.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 14' ' ' ALA . 53.2 mt -53.11 -55.51 23.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.418 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -54.42 -28.45 43.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.403 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.3 -30.65 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.311 -179.969 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.525 ' HA ' ' OD1' ' A' ' 16' ' ' ASN . 2.4 mp0 -94.29 -49.58 5.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.308 179.961 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 1.083 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -52.5 -35.59 53.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -69.15 -39.77 83.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.525 ' OD1' ' HA ' ' A' ' 13' ' ' GLU . 0.2 OUTLIER -76.27 -26.48 55.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.685 ' CZ ' HG22 ' A' ' 71' ' ' ILE . 92.1 t80 -72.27 -54.62 9.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -38.4 -35.74 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.8 -44.32 81.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 20' ' ' ILE . . . . . 0.558 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.5 mt -64.44 -48.11 86.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 59.4 p -57.96 -54.87 42.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.87 -58.84 12.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 110.969 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 23' ' ' ASP . . . . . 0.62 ' CB ' HD21 ' B' ' 628' ' ' LEU . 3.2 m-20 -52.24 -48.61 65.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.884 ' HA ' HD13 ' B' ' 628' ' ' LEU . 15.1 tp -52.09 -39.53 59.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.795 ' CB ' ' HZ3' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -72.73 -37.58 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.22 -42.51 91.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.453 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.503 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 37.0 mm-40 -71.47 -43.41 66.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 28' ' ' ILE . . . . . 0.444 HG21 ' HE3' ' A' ' 65' ' ' LYS . 45.4 mt -58.83 -42.71 86.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.355 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.33 -39.46 85.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -56.22 -44.7 79.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 110.297 179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.902 HG13 HD12 ' B' ' 618' ' ' ILE . 32.1 t -65.84 -51.2 64.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.75 -42.1 16.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 110.298 179.943 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.05 -51.91 9.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 109.975 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.615 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.04 -44.22 67.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.771 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -53.12 -24.47 10.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.345 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.62 -53.4 32.73 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 70.5 m -61.96 -22.29 65.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.608 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.9 OUTLIER -79.46 -68.86 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.771 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -49.98 -31.37 12.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 -180.0 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -80.38 1.5 81.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 41' ' ' GLN . . . . . 0.73 ' HB3' HD12 ' B' ' 611' ' ' ILE . 0.1 OUTLIER -145.71 105.59 4.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.794 . . . . 0.0 110.257 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 42' ' ' TRP . . . . . 0.634 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 54.6 m95 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 107.967 179.984 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.44 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.634 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.55 -70.92 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.002 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.9 OUTLIER -56.97 -37.19 71.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 0.731 . . . . 0.0 110.376 -179.983 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.848 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -55.26 -49.2 72.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.353 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 50' ' ' ALA . . . . . 0.707 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.05 -55.24 5.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.532 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 2.0 tp60 -45.79 -49.93 14.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.995 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 52' ' ' ALA . . . . . 0.518 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -66.06 -23.42 66.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 53' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -78.23 -51.33 10.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 54' ' ' VAL . . . . . 0.707 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -64.77 -42.92 96.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.258 -179.965 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.541 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.5 OUTLIER -56.13 -52.29 52.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . 0.541 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 3.5 mtt180 -63.54 -45.42 90.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 57' ' ' PHE . . . . . 0.695 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -61.88 -36.82 82.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.991 -179.993 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 58' ' ' GLN . . . . . 0.497 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -61.28 -57.97 10.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 59' ' ' GLU . . . . . 0.475 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 3.3 mm-40 -54.97 -28.14 49.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.298 179.951 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.2 -28.49 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.507 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.74 -58.01 9.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 62' ' ' ASN . . . . . 0.762 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -50.76 -49.89 57.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 179.986 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.8 mtpp -49.58 -39.31 34.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 64' ' ' GLN . . . . . 0.418 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.99 -40.64 68.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.795 ' HZ3' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -57.73 -34.93 70.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 5.3 tm0? -71.69 -55.65 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.355 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 67' ' ' GLU . . . . . 0.552 ' OE2' HG21 ' B' ' 661' ' ' THR . 0.2 OUTLIER -57.38 -29.12 63.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -179.977 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 68' ' ' LEU . . . . . 0.685 HD21 HD23 ' A' ' 24' ' ' LEU . 1.2 mp -70.15 -57.84 4.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 69' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.3 t70 -62.43 -52.82 62.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.513 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -46.9 -46.56 21.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.685 HG22 ' CZ ' ' A' ' 17' ' ' PHE . 21.0 mt -72.76 -42.1 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.405 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 4.6 p -62.22 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 73' ' ' THR . . . . . 0.433 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.67 -31.07 15.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.967 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.481 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.9 m-80 -48.93 -32.0 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 1.083 HG21 ' HB2' ' A' ' 14' ' ' ALA . 5.6 mm -71.95 -47.1 57.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mpt_? -54.25 -43.1 70.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 110.268 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -74.52 -20.64 59.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.958 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 78' ' ' ALA . . . . . 0.539 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.17 -24.11 67.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.15 20.06 6.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.412 1.07 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 80' ' ' VAL . . . . . 0.817 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.445 0.732 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 611' ' ' ILE . . . . . 0.73 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -60.21 -36.83 78.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.51 -18.2 36.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 614' ' ' ALA . . . . . 0.482 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -60.62 -48.56 81.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 615' ' ' ALA . . . . . 0.683 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.84 -48.66 80.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -35.03 53.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 110.017 179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 617' ' ' ALA . . . . . 0.407 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -69.4 -44.92 70.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 618' ' ' ILE . . . . . 0.902 HD12 HG13 ' A' ' 31' ' ' VAL . 49.2 mm -54.29 -44.64 66.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -56.35 -63.4 1.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.53 -33.64 62.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.501 1.126 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 621' ' ' ASN . . . . . 0.642 ' HB3' HG23 ' A' ' 31' ' ' VAL . 18.7 m120 -74.75 -31.98 61.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 622' ' ' VAL . . . . . 0.893 HG23 ' O ' ' B' ' 618' ' ' ILE . 21.1 t -64.95 -55.94 18.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 23.5 p -64.58 -32.37 74.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 624' ' ' SER . . . . . 0.548 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.4 OUTLIER -55.1 -42.75 73.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.01 179.959 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 625' ' ' ILE . . . . . 0.701 HD13 HD11 ' B' ' 669' ' ' LEU . 0.7 OUTLIER -73.25 -35.3 46.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -61.3 -46.85 88.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.1 m -76.84 -37.81 54.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 628' ' ' LEU . . . . . 0.884 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.5 mt -55.98 -48.72 75.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 629' ' ' LEU . . . . . 0.702 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -65.47 -35.03 79.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 24.5 t0 -64.3 -34.1 77.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.06 -37.98 53.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 632' ' ' GLY . . . . . 0.459 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -74.47 -38.03 45.6 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 633' ' ' LYS . . . . . 0.628 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -53.97 -36.48 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 0.773 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 634' ' ' GLN . . . . . 0.417 ' O ' HG23 ' B' ' 637' ' ' THR . 59.1 mt-30 -70.43 -19.2 63.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 635' ' ' SER . . . . . 0.669 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.2 OUTLIER -90.94 -27.96 18.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 179.969 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 636' ' ' LEU . . . . . 0.479 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.9 OUTLIER -53.96 -42.83 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 637' ' ' THR . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -69.61 -64.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.133 . . . . 0.0 110.389 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 638' ' ' LYS . . . . . 0.669 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 2.8 pttt -53.08 -21.38 4.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 639' ' ' LEU . . . . . 0.641 HD12 ' HB3' ' B' ' 635' ' ' SER . 76.1 mt -96.81 -20.23 18.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 640' ' ' ALA . . . . . 0.559 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.33 -39.87 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 641' ' ' ALA . . . . . 0.426 ' HA ' ' CA ' ' B' ' 645' ' ' GLY . . . -54.27 -32.32 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 642' ' ' ALA . . . . . 0.503 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -60.57 -18.59 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 643' ' ' TRP . . . . . 0.96 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.4 m-90 -95.57 -12.73 25.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 108.003 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 129.57 -7.3 6.22 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 645' ' ' GLY . . . . . 0.426 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 154.65 -173.14 33.1 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 646' ' ' SER . . . . . 0.475 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.4 p -116.15 68.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 0.748 . . . . 0.0 110.009 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 172.34 -31.59 0.12 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.0 145.2 13.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.025 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -49.59 -37.27 26.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.43 -72.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 651' ' ' TYR . . . . . 0.559 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.6 t80 -51.89 -35.33 44.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 111.021 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -58.05 -53.9 53.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.86 -23.91 39.6 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.495 1.122 . . . . 0.0 111.034 179.981 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 654' ' ' VAL . . . . . 0.96 HG21 ' NE1' ' B' ' 643' ' ' TRP . 25.8 t -80.06 -46.9 21.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 655' ' ' GLN . . . . . 0.489 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.23 -46.74 54.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.287 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 656' ' ' GLN . . . . . 0.686 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.71 -36.72 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.306 179.984 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -67.35 -33.44 75.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 658' ' ' TRP . . . . . 0.846 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 65.9 t-105 -72.13 -56.28 5.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 108.036 179.986 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 659' ' ' ASP . . . . . 0.974 ' O ' HG22 ' B' ' 663' ' ' THR . 4.4 t0 -63.53 -30.49 71.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 179.959 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 660' ' ' ALA . . . . . 0.686 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.3 -90.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 661' ' ' THR . . . . . 0.552 HG21 ' OE2' ' A' ' 67' ' ' GLU . 68.6 p -50.05 -24.9 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.405 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 662' ' ' ALA . . . . . 0.846 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.87 -84.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 663' ' ' THR . . . . . 0.974 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.63 -30.5 0.93 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.415 179.945 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.7 tp10 -60.38 -50.02 75.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 665' ' ' LEU . . . . . 0.807 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.32 -33.69 49.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -62.23 -48.23 80.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 667' ' ' ASN . . . . . 0.485 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.1 m-20 -64.79 -51.87 59.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 668' ' ' ALA . . . . . 0.695 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -50.96 -38.3 49.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 669' ' ' LEU . . . . . 0.885 HD21 HG21 ' A' ' 31' ' ' VAL . 1.7 mt -66.54 -44.88 81.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.67 -52.44 63.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -60.96 -28.31 68.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 672' ' ' LEU . . . . . 0.748 ' HG ' HD12 ' B' ' 676' ' ' ILE . 1.6 tp -74.95 -50.88 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 673' ' ' ALA . . . . . 0.689 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -68.76 -18.77 64.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.942 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.9 mtm180 -71.23 -33.35 69.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 675' ' ' THR . . . . . 0.848 HG21 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -106.3 -9.35 16.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 -179.969 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 676' ' ' ILE . . . . . 0.856 HG21 HG13 ' B' ' 618' ' ' ILE . 6.2 mt -96.29 -55.15 6.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 677' ' ' SER . . . . . 0.683 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 35.5 t -44.57 -29.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.989 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 678' ' ' GLU . . . . . 0.503 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -64.42 -29.35 70.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 679' ' ' ALA . . . . . 0.526 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -92.67 -62.81 1.32 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 110.279 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.452 ' CG ' ' CG ' ' A' ' 6' ' ' ASP . 20.2 mmt -145.76 177.32 8.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 111.004 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.465 ' HG2' ' H ' ' A' ' 5' ' ' THR . 0.0 OUTLIER -101.17 -70.52 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.937 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.917 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.0 OUTLIER -119.38 -3.44 10.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 110.414 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.527 ' C ' ' O ' ' A' ' 5' ' ' THR . 1.0 OUTLIER -29.78 124.19 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -45.68 -25.91 0.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.42 ' N ' ' C ' ' A' ' 6' ' ' ASP . . . -68.57 -47.63 66.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.2 t -68.83 -50.21 51.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 110.4 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.692 HD22 ' HB2' ' B' ' 642' ' ' ALA . 35.0 mt -53.63 -54.26 40.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.507 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -55.48 -36.74 66.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -65.84 -34.1 77.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.112 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -89.15 -39.29 13.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 1.024 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -61.69 -53.42 56.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -52.85 -35.05 46.47 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -77.45 -30.17 53.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 0.764 . . . . 0.0 109.252 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.602 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.5 t80 -72.63 -54.66 8.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 111.015 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.4 OUTLIER -38.14 -37.29 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.53 -42.87 82.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.602 HD12 ' HA ' ' A' ' 17' ' ' PHE . 20.1 mt -65.6 -46.0 90.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.549 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.5 m -60.42 -50.67 72.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.983 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.8 -55.96 27.96 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.537 ' CB ' HD21 ' B' ' 628' ' ' LEU . 0.6 OUTLIER -55.43 -50.58 69.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.735 HD13 ' HB3' ' B' ' 628' ' ' LEU . 12.3 tp -51.58 -45.05 62.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.2 ttpt -67.57 -39.23 84.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.94 -44.5 94.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 110.403 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.504 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 39.9 mm-40 -67.24 -44.46 79.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.285 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.663 HG21 ' HE2' ' A' ' 65' ' ' LYS . 8.0 mt -57.47 -54.18 34.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -38.69 69.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.405 ' OE1' ' ND2' ' B' ' 621' ' ' ASN . 14.5 mt-30 -57.58 -45.57 85.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 110.261 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.913 HG21 HD21 ' B' ' 669' ' ' LEU . 26.0 t -66.99 -50.53 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.442 ' OE2' ' HB3' ' A' ' 61' ' ' ALA . 44.3 mt-10 -50.41 -41.56 52.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -77.2 -51.59 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.004 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.459 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.58 -46.59 70.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.397 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.581 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.93 -31.66 41.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.67 -41.61 26.94 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.501 1.126 . . . . 0.0 111.007 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.406 ' O ' HG13 ' B' ' 611' ' ' ILE . 3.5 m -71.25 -32.91 69.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 0.742 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.572 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.4 mm? -66.63 -61.24 2.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.268 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.614 ' NE2' HG21 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -56.08 -16.05 4.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 110.332 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.94 1.2 80.31 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.46 1.1 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.803 ' NE2' HD12 ' B' ' 611' ' ' ILE . 19.5 tt0 -156.22 114.09 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.584 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 61.1 m95 -164.91 169.17 16.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -144.34 74.99 1.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.408 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . 60.1 146.01 0.01 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 66.66 -81.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 109.313 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.514 ' CB ' ' SD ' ' B' ' 683' ' ' MET . . . -49.88 -27.74 5.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.579 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.06 -66.57 2.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 30.0 p -63.36 -39.33 94.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 110.376 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.778 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -56.34 -49.74 73.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.825 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -76.64 -60.78 2.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -39.41 -45.88 1.56 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.99 62.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.472 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.18 -28.84 43.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 50' ' ' ALA . 20.7 t -74.29 -37.34 45.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.447 1.092 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.5 t -65.98 -54.61 25.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.2 mtt-85 -55.44 -51.83 65.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 110.267 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.696 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.5 t80 -60.77 -45.66 93.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.537 1.148 . . . . 0.0 111.015 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.511 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 7.3 mm-40 -55.46 -57.38 12.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -55.98 -28.31 56.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.247 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -81.83 -29.19 32.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.505 ' HB1' ' HE2' ' A' ' 65' ' ' LYS . . . -55.49 -46.93 76.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.551 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.8 OUTLIER -63.18 -48.53 77.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.932 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -49.4 -44.42 45.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.341 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.46 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -71.09 -46.03 62.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.256 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.663 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.68 -30.96 57.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.4 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -73.14 -54.58 8.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.433 ' CD ' ' CD ' ' A' ' 70' ' ' GLU . 56.0 mm-40 -63.24 -21.57 66.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.299 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.549 ' HG ' ' CB ' ' A' ' 21' ' ' SER . 3.2 tp -71.51 -59.81 2.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.2 -52.02 65.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.5 pt-20 -47.67 -47.98 29.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.251 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 95.8 mt -70.82 -41.38 77.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.1 p -62.88 -26.8 68.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.462 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.3 m -91.97 -29.54 16.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.409 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.457 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.6 m-80 -50.89 -30.76 15.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 1.024 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.4 mm -72.58 -41.72 63.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.64 -41.59 81.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.9 mm-40 -73.48 -22.3 60.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.541 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -62.5 -24.25 67.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.37 18.73 6.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 110.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.554 HG21 ' HB3' ' A' ' 10' ' ' LEU . 2.4 t -97.75 89.91 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 109.337 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -135.64 4.84 3.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.538 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.5 p90 -146.27 100.22 3.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.963 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.1 -54.57 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 8.2 ptt180 -88.17 17.98 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.321 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.24 57.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -111.33 42.91 1.58 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -84.21 9.67 12.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 110.312 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -53.89 -47.19 71.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -95.18 21.93 7.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.157 . . . . 0.0 110.317 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 18.9 tp60 -83.16 -60.38 2.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.316 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -54.02 -21.89 9.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.361 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -57.73 -75.4 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 3.8 pp -56.69 -36.73 69.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.1 p -44.21 -49.22 9.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.001 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -55.06 -43.34 73.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -90.66 13.67 15.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 110.279 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.3 tmt? -103.4 87.84 2.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 111.006 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -174.3 -124.54 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.476 1.11 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 12.4 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 111.003 179.997 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.445 0.164 . . . . 0.0 110.976 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 4.3 t -47.0 -29.46 2.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.168 . . . . 0.0 110.415 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -151.52 119.67 6.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' B' ' 605' ' ' GLN . 12.1 pm0 -85.17 3.71 37.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.257 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' B' ' 604' ' ' GLN . 9.5 mt-30 -38.58 -42.06 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 110.346 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.769 ' CZ3' HG21 ' B' ' 611' ' ' ILE . 35.7 p-90 -173.42 105.93 0.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -79.79 141.25 36.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.349 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 31.9 t80 -53.56 -47.45 70.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.2 -7.06 38.91 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.496 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -97.1 -60.92 0.95 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.803 HD12 ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -57.24 -27.99 29.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.761 . . . . 0.0 109.32 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -65.58 -55.87 15.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.24 -16.41 56.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.496 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -48.75 -53.02 20.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.351 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.693 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.2 -53.85 50.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.72 -30.96 35.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.036 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.472 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.42 -38.78 68.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.893 HG13 HG21 ' B' ' 676' ' ' ILE . 34.3 mm -60.55 -44.01 95.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -56.34 -57.93 10.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 110.307 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -59.05 -35.62 84.69 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.637 ' HB3' HG23 ' A' ' 31' ' ' VAL . 16.7 m120 -73.89 -32.19 63.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.777 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.878 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.6 t -64.49 -55.08 23.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.3 p -60.86 -37.46 82.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 110.358 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.595 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -51.99 -46.73 65.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.009 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.681 HD13 HD11 ' B' ' 669' ' ' LEU . 1.0 OUTLIER -72.93 -29.93 30.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.8 t-160 -60.11 -46.73 88.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.587 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 26.9 m -81.48 -47.67 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.735 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -42.85 -54.69 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.606 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -51.99 -44.39 64.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.4 t70 -66.36 -27.24 67.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . 0.468 ' C ' HD13 ' A' ' 20' ' ' ILE . 2.4 mm-40 -74.59 -48.35 27.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.541 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.49 -36.4 68.74 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.676 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.3 tptt -51.71 -36.42 46.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 0.759 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.475 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 41.1 mt-30 -67.14 -37.01 83.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 110.294 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.578 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.6 OUTLIER -75.53 -19.83 59.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.001 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.577 HD11 HG12 ' B' ' 654' ' ' VAL . 0.8 OUTLIER -62.84 -52.39 63.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.4 ' H ' HG22 ' B' ' 637' ' ' THR . 0.2 OUTLIER -71.66 -30.19 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.475 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 16.0 mtpp -78.29 -24.15 46.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.578 HD12 ' HB3' ' B' ' 635' ' ' SER . 18.7 mt -98.6 -12.69 20.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.745 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -39.46 6.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.917 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -56.9 -30.09 63.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.295 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.692 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -65.87 -19.73 65.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.935 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.9 m-90 -94.79 9.07 40.48 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 82.97 57.88 2.45 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 111.03 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.421 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.64 161.72 32.38 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.447 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.9 p -97.23 -17.67 19.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.001 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.73 18.59 56.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.16 144.17 29.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 0.723 . . . . 0.0 110.061 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . 0.418 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 20.8 pt-20 -60.34 -26.47 66.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.113 . . . . 0.0 110.283 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.53 -67.67 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.745 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -52.95 -32.67 47.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.559 1.162 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.462 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 4.5 mt-30 -57.73 -56.35 23.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.454 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -54.5 -24.45 31.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.935 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.7 t -80.17 -39.68 19.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.284 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.502 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -59.08 -55.03 40.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.34 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.518 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.2 pm0 -63.17 -38.34 90.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -66.73 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.776 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 39.5 t-105 -75.68 -55.43 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 108.022 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.019 ' O ' HG22 ' B' ' 663' ' ' THR . 9.0 t70 -64.28 -28.93 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.518 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.23 -89.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.427 ' H ' HG23 ' B' ' 661' ' ' THR . 52.1 p -50.88 -25.87 5.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.401 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.776 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.94 -83.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.019 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.6 -29.72 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -61.6 -47.1 86.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.927 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -80.53 -29.24 37.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . 0.423 ' O ' ' NE2' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -67.19 -46.49 73.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' B' ' 663' ' ' THR . 84.8 m-20 -66.88 -48.74 67.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.696 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -54.86 -34.53 63.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.913 HD21 HG21 ' A' ' 31' ' ' VAL . 2.0 mt -70.14 -42.79 72.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.482 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 6.9 mt-30 -65.5 -49.73 67.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.8 t30 -65.41 -27.93 68.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.652 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -75.13 -49.49 19.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.726 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -71.24 -16.99 62.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.1 OUTLIER -72.79 -31.94 65.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.554 1.159 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.778 HG21 ' HB3' ' A' ' 49' ' ' ALA . 40.9 m -106.88 -10.46 16.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 110.411 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.893 HG21 HG13 ' B' ' 618' ' ' ILE . 6.0 mt -93.8 -55.18 6.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.693 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 43.5 t -43.66 -36.83 2.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 110.008 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.548 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -57.41 -21.01 33.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 110.32 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.586 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.06 -62.55 0.9 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -95.97 4.91 65.84 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.515 1.134 . . . . 0.0 111.007 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' B' ' 677' ' ' SER . 1.3 tp60 -103.86 -68.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.776 . . . . 0.0 110.247 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.71 ' HB1' ' HA ' ' B' ' 690' ' ' VAL . . . -99.15 -63.67 1.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.514 ' SD ' ' CB ' ' A' ' 46' ' ' ALA . 3.0 tpt -35.27 -41.91 0.18 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.133 . . . . 0.0 110.989 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -73.18 -50.32 23.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.46 ' N ' ' O ' ' B' ' 682' ' ' ALA . 20.3 m -39.31 -79.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.023 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.6 t -172.25 161.54 5.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.355 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -67.43 145.86 54.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 81.62 -7.67 61.24 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.119 . . . . 0.0 110.998 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -104.58 7.81 35.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.71 ' HA ' ' HB1' ' B' ' 682' ' ' ALA . 2.6 t -77.19 152.23 5.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.523 ' HA ' ' CD2' ' B' ' 694' ' ' PHE . 2.1 t -38.62 -39.09 0.45 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.432 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -38.44 -41.4 1.12 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 3.2 mtt -105.33 -53.98 2.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 0.795 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.598 ' C ' ' CD1' ' B' ' 694' ' ' PHE . 0.0 OUTLIER -71.33 130.88 42.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 21.1 mm-40 -119.88 -71.92 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 110.269 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -115.13 163.98 14.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.433 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -96.09 -11.92 25.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.978 HG22 ' HB1' ' B' ' 641' ' ' ALA . 24.2 p -117.93 -4.35 11.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.406 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.3 OUTLIER -38.67 139.58 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -60.13 -20.54 58.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.35 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.442 ' O ' ' HB3' ' A' ' 12' ' ' GLN . . . -70.47 -48.33 56.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -68.26 -44.27 75.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.389 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.757 ' HB3' HG21 ' A' ' 80' ' ' VAL . 19.1 mt -59.85 -51.81 68.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.47 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -58.47 -48.47 80.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.267 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.442 ' HB3' ' O ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -55.95 -43.9 77.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.438 ' OE1' ' CE ' ' B' ' 638' ' ' LYS . 61.8 mm-40 -75.49 -38.53 59.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.623 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -63.65 -52.23 61.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.15 -31.89 12.25 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.521 1.138 . . . . 0.0 111.059 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.4 t30 -82.33 -32.13 29.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.616 ' HA ' HD12 ' A' ' 20' ' ' ILE . 92.7 t80 -75.37 -56.24 4.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' PHE . 2.8 mt-10 -38.14 -32.56 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.246 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -72.47 -47.27 50.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.622 HG23 HD23 ' B' ' 628' ' ' LEU . 27.1 mt -57.02 -44.65 83.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.549 ' HA ' HD11 ' A' ' 68' ' ' LEU . 47.6 t -61.73 -50.78 71.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.172 . . . . 0.0 109.987 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.43 -48.76 67.91 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.442 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.8 OUTLIER -64.08 -44.35 92.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.472 0.749 . . . . 0.0 109.278 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.683 HD23 HG13 ' B' ' 625' ' ' ILE . 4.6 mt -50.61 -38.68 47.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.779 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -73.21 -38.01 66.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.927 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.458 HG22 HE22 ' A' ' 27' ' ' GLN . 1.5 m -57.55 -44.21 85.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.566 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -68.85 -50.51 49.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.946 HG21 ' HE2' ' A' ' 65' ' ' LYS . 69.1 mt -51.91 -57.66 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.337 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -54.0 -41.94 68.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.35 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.511 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -53.93 -50.66 65.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.983 HG21 HD21 ' B' ' 669' ' ' LEU . 22.8 t -63.88 -55.88 19.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 20.2 mt-10 -46.92 -41.22 15.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.78 -55.71 5.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.015 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.553 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.35 -47.96 68.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.448 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.665 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.08 -25.47 8.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.17 -50.65 16.11 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.521 1.138 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.5 ' HB3' ' CB ' ' B' ' 611' ' ' ILE . 3.6 m -64.08 -39.39 93.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 0.77 . . . . 0.0 109.993 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.712 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.6 OUTLIER -60.0 -69.14 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.665 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.89 -19.12 2.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -86.04 0.48 87.59 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.604 ' OE1' ' CZ3' ' B' ' 606' ' ' TRP . 19.1 tt0 -157.11 117.69 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.79 . . . . 0.0 110.308 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.617 ' CE3' ' HB1' ' A' ' 46' ' ' ALA . 74.4 m95 -164.3 140.57 6.28 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.988 -1.115 . . . . 0.0 107.988 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -86.08 -90.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.285 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.638 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . -133.83 128.95 5.15 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.551 1.157 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.638 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 80.46 -56.96 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 0.724 . . . . 0.0 109.322 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.617 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -50.55 -29.77 11.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.588 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.85 -70.23 1.26 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.487 1.117 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.479 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -53.89 -27.72 32.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 0.78 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.813 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.77 -50.44 43.23 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 1.162 . . . . 0.0 109.317 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.059 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.23 -60.9 2.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.145 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.528 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.46 -39.43 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.494 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.09 -52.23 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.56 -29.87 52.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 1.059 HG23 ' O ' ' A' ' 50' ' ' ALA . 11.3 t -71.74 -55.19 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.528 HG23 ' O ' ' A' ' 51' ' ' GLN . 51.9 t -49.36 -54.43 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -55.67 -51.44 67.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.147 . . . . 0.0 110.321 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.449 ' HE1' HD11 ' B' ' 665' ' ' LEU . 1.6 t80 -58.6 -45.14 89.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.474 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.3 OUTLIER -56.65 -56.76 17.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.421 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 7.6 mm-40 -53.33 -30.27 38.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 110.287 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.54 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -79.74 -28.45 40.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.542 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.59 -42.36 78.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.5 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.7 OUTLIER -70.48 -45.99 64.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.428 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -53.65 -44.74 69.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.546 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.4 -34.63 70.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.946 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -68.57 -31.81 71.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 40.3 tp60 -69.55 -54.0 16.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.448 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 7.3 mp0 -71.04 -26.44 63.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.248 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.779 HD23 ' HD3' ' A' ' 25' ' ' LYS . 18.3 tp -73.69 -44.1 57.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -72.13 -50.26 29.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.085 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.507 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -50.24 -47.02 55.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.507 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 74.7 mt -62.46 -52.23 62.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.17 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.2 m -55.95 -25.62 44.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.7 m -91.63 -27.44 18.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.396 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.421 ' N ' ' O ' ' A' ' 70' ' ' GLU . 5.0 m-80 -59.14 -23.32 62.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.623 HG21 ' HB2' ' A' ' 14' ' ' ALA . 10.5 mm -70.89 -53.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -52.52 -24.9 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 110.305 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -79.03 -25.81 43.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.43 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -65.84 -20.79 66.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.25 18.23 9.98 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.757 HG21 ' HB3' ' A' ' 10' ' ' LEU . 4.7 t -86.76 90.86 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -141.09 10.79 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.535 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.5 p90 -154.88 112.95 3.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 111.004 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.5 p -129.8 9.56 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.23 -16.18 42.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -100.09 50.95 0.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.416 ' C ' ' N ' ' A' ' 88' ' ' GLU . 12.3 t0 -121.58 43.32 2.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 90' ' ' GLN . 11.2 pt-20 -43.87 -25.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.416 ' N ' ' C ' ' A' ' 86' ' ' ASP . 0.4 OUTLIER -50.91 -27.63 7.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 110.339 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 2.2 pt20 -93.51 23.88 4.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 110.272 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.433 ' N ' ' O ' ' A' ' 87' ' ' GLU . 1.7 pp0? -58.66 -16.33 15.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -83.13 8.7 12.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.362 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 94' ' ' SER . . . -95.88 35.46 1.4 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.705 HD23 ' H ' ' A' ' 93' ' ' LEU . 1.7 pt? -70.68 58.23 0.2 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 92' ' ' ALA . 10.3 m -43.31 -37.92 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.998 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -45.31 -64.55 0.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . 0.7 ' HB3' HD12 ' A' ' 93' ' ' LEU . 15.3 tm0? -63.83 -45.01 91.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.276 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -49.79 162.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 111.057 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -72.03 56.94 1.44 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 111.016 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 8.2 t80 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 110.996 -179.974 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 CA-C-O 120.535 0.207 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 3.3 m -44.26 -49.05 9.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.412 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -135.64 113.1 10.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.337 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -60.59 -45.52 93.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 9.0 pt20 -38.71 -38.81 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.335 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.676 ' CE3' HG21 ' B' ' 611' ' ' ILE . 56.7 p-90 -166.1 88.85 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 107.957 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 89.3 m-20 -46.97 112.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.414 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.9 OUTLIER -57.56 -46.24 84.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.974 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -67.36 -9.5 41.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.515 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -93.36 -59.47 1.22 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.676 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -64.58 -27.92 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.523 0.778 . . . . 0.0 109.357 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.414 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 33.4 tt0 -70.3 -50.66 37.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.73 -20.08 47.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.553 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -48.46 -52.12 23.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.831 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -53.84 -54.17 42.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.83 -29.3 26.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 110.004 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.61 -39.56 64.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.937 HG13 HG21 ' B' ' 676' ' ' ILE . 36.4 mm -59.84 -43.38 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -55.67 -64.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.292 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.01 -32.67 42.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.48 1.112 . . . . 0.0 111.022 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.685 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.0 m120 -76.02 -31.29 58.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 0.756 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.876 HG23 ' O ' ' B' ' 618' ' ' ILE . 40.3 t -68.41 -55.44 16.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 77.2 p -57.51 -38.05 74.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.447 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.5 OUTLIER -51.92 -54.9 24.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.683 HG13 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -64.78 -29.29 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 10.9 t-160 -57.75 -52.55 64.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.596 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.4 m -79.14 -45.99 18.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 109.998 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.622 HD23 HG23 ' A' ' 20' ' ' ILE . 1.8 mt -42.17 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 109.258 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.593 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.77 -44.51 63.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 33.6 t70 -65.91 -27.3 68.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.153 . . . . 0.0 109.29 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -73.69 -51.81 15.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.485 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -66.75 -35.07 89.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.482 1.114 . . . . 0.0 111.023 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.641 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 1.9 tptt -55.39 -32.5 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 0.779 . . . . 0.0 109.337 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -69.93 -26.42 64.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 110.329 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.609 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.89 -19.74 28.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.989 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -62.82 -51.5 66.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.57 1.169 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.41 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.66 -35.7 77.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 110.426 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.438 ' CE ' ' OE1' ' A' ' 13' ' ' GLU . 25.6 mtmm -75.27 -23.7 57.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.609 HD12 ' HB3' ' B' ' 635' ' ' SER . 10.1 mt -102.6 -4.28 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.576 ' HB1' ' CD2' ' B' ' 651' ' ' TYR . . . -47.01 -40.43 14.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.978 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -58.59 -31.55 68.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.737 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -50.86 -20.49 1.32 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.895 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.2 m-90 -102.12 -27.14 13.08 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.007 -1.108 . . . . 0.0 108.007 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' B' ' 641' ' ' ALA . . . -175.73 -73.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.493 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 177.1 36.3 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.469 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 57.7 p 58.46 151.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 83.2 -13.19 46.61 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.74 143.52 27.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 109.978 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.54 -37.97 42.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -48.28 -75.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.338 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.576 ' CD2' ' HB1' ' B' ' 640' ' ' ALA . 2.3 t80 -50.23 -36.03 29.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -57.68 -53.11 61.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.334 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.402 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -57.11 -23.84 48.53 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.533 1.146 . . . . 0.0 110.999 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.895 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.9 t -79.78 -45.4 23.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.78 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.482 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.1 OUTLIER -49.48 -49.15 46.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.706 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.1 mp0 -62.48 -35.74 80.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.402 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 39.3 mtmt -67.64 -33.03 74.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.776 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 35.0 t-105 -73.17 -55.82 5.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 107.995 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.049 ' O ' HG22 ' B' ' 663' ' ' THR . 0.9 OUTLIER -64.24 -29.11 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.309 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.706 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.92 -89.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.427 HG21 ' O ' ' A' ' 63' ' ' LYS . 71.8 p -49.74 -24.16 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.452 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.776 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -57.83 -83.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.049 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.45 -25.32 0.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.54 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 8.5 tp10 -65.9 -49.71 67.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.971 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.8 tm? -79.46 -24.27 42.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -73.19 -52.76 12.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.491 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -61.74 -40.86 96.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.491 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -60.69 -47.25 87.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.281 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.983 HD21 HG21 ' A' ' 31' ' ' VAL . 0.3 OUTLIER -57.77 -39.81 78.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.348 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.536 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 10.3 mm-40 -61.23 -53.21 59.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.1 t30 -69.82 -24.64 63.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.747 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.6 tm? -75.36 -43.28 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.711 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -81.31 -21.03 39.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.536 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 1.3 mmt-85 -67.46 -27.38 66.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.301 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.813 HG21 ' CB ' ' A' ' 49' ' ' ALA . 43.3 m -105.77 -9.57 17.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 110.393 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.937 HG21 HG13 ' B' ' 618' ' ' ILE . 9.3 mt -98.43 -52.77 8.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.519 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 15.5 t -44.32 -29.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.98 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.617 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 14.7 pt-20 -62.26 -28.31 69.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.831 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.55 -27.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -42.32 -83.87 0.02 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.993 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.556 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 40.6 mt-30 -119.97 -35.83 3.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 0.747 . . . . 0.0 110.298 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.617 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -37.37 -66.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.107 . . . . 0.0 109.262 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.418 ' O ' ' SD ' ' B' ' 683' ' ' MET . 2.7 tmm? -39.31 -35.56 0.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 111.042 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -72.19 -47.23 52.23 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.48 ' N ' ' O ' ' B' ' 682' ' ' ALA . 42.3 m -39.03 -85.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.99 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 t -173.57 160.96 3.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.413 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -71.45 118.94 14.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.324 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 86.33 24.9 38.28 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.503 1.127 . . . . 0.0 111.029 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 22.2 t30 -81.06 -66.01 0.94 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 0.75 . . . . 0.0 109.289 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.406 HG23 ' O ' ' B' ' 690' ' ' VAL . 18.0 m -90.68 119.81 38.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.4 m -140.72 -45.98 0.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 110.362 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -70.07 -50.43 28.52 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.66 -67.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.999 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -67.84 105.23 1.9 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 109.338 -179.967 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.85 -74.82 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 20.1 mmt -139.11 99.64 3.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.0 ptmm? -98.71 -18.13 18.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.851 HG22 ' HB1' ' B' ' 641' ' ' ALA . 41.4 p -103.46 -9.14 19.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.397 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.518 ' O ' HG22 ' A' ' 9' ' ' THR . 0.2 OUTLIER -40.55 150.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.25 -30.46 69.5 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.32 -48.66 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.518 HG22 ' O ' ' A' ' 6' ' ' ASP . 2.0 t -65.94 -29.62 70.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.48 HD22 ' HB2' ' B' ' 642' ' ' ALA . 17.8 mt -76.51 -56.24 4.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.462 ' CB ' ' HB2' ' A' ' 83' ' ' SER . . . -52.94 -27.61 19.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.1 tm0? -68.6 -34.57 76.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 46.6 mm-40 -97.86 -48.5 5.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 1.03 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -52.51 -40.71 62.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.25 -37.71 94.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.507 1.129 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -73.72 -26.2 60.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.588 ' HA ' HD12 ' A' ' 20' ' ' ILE . 86.5 t80 -73.91 -54.32 8.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 111.001 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.98 -32.09 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.4 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -73.0 -44.86 60.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 110.265 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.588 HD12 ' HA ' ' A' ' 17' ' ' PHE . 25.3 mt -60.82 -46.85 95.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.694 ' HA ' HD11 ' A' ' 68' ' ' LEU . 1.5 t -60.83 -50.38 73.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 110.009 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.43 -57.47 19.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.835 ' HB3' HD21 ' B' ' 628' ' ' LEU . 19.8 t70 -55.93 -48.81 75.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 0.736 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.823 HD13 ' HB3' ' B' ' 628' ' ' LEU . 13.5 tp -51.49 -40.26 59.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.762 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 0.7 OUTLIER -70.05 -38.47 75.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -39.54 90.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.422 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.499 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 61.4 mm-40 -69.47 -47.61 63.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.973 HD13 ' HE3' ' A' ' 65' ' ' LYS . 1.1 mt -57.91 -49.46 81.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.343 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -59.24 -38.5 80.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -59.11 -46.0 89.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.934 HG13 HD12 ' B' ' 618' ' ' ILE . 24.2 t -67.35 -53.85 28.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.413 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 34.5 mt-10 -48.08 -37.48 15.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.29 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.85 -54.25 6.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.961 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.441 HG21 ' O ' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -52.92 -43.01 65.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.405 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.671 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.3 -22.93 4.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.155 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.21 -49.72 54.97 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.523 1.139 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 3.3 m -64.33 -26.89 68.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.592 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -73.56 -69.48 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.696 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -51.33 -28.36 12.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -78.99 2.91 67.13 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.705 ' OE1' HD11 ' B' ' 611' ' ' ILE . 2.1 tm0? -157.09 118.76 3.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 0.746 . . . . 0.0 110.29 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.632 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 78.4 m95 -166.7 146.27 5.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 107.986 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 22.5 mmt85 -91.05 -82.58 0.29 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.288 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.573 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . -141.71 133.67 5.84 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.573 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 75.78 -57.81 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.554 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -51.73 -27.38 11.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.632 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -65.84 -70.4 1.11 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.496 1.122 . . . . 0.0 110.98 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.522 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.6 OUTLIER -60.04 -34.22 73.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 0.741 . . . . 0.0 110.369 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.789 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -56.45 -50.02 72.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.045 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.09 -61.12 2.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.497 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -40.54 -38.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.522 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -76.11 -44.57 37.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.453 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -64.23 -27.0 68.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 1.045 HG23 ' O ' ' A' ' 50' ' ' ALA . 3.4 t -76.3 -40.84 36.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.493 HG23 ' O ' ' A' ' 51' ' ' GLN . 19.8 t -61.56 -55.01 27.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 -56.14 -50.9 69.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.554 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 2.3 t80 -59.26 -46.77 87.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.147 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.456 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 5.0 mm-40 -56.29 -58.22 8.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.508 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.9 mm-40 -53.11 -28.77 27.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.28 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.564 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -83.26 -26.79 30.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.549 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.67 -61.15 2.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.647 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.18 -55.66 16.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.95 -35.16 14.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.521 ' NE2' HD21 ' B' ' 629' ' ' LEU . 0.0 OUTLIER -76.11 -38.93 56.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.329 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.973 ' HE3' HD13 ' A' ' 28' ' ' ILE . 1.0 OUTLIER -68.61 -41.04 80.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -61.22 -53.22 59.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.419 1.074 . . . . 0.0 110.249 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.678 ' OE1' HD11 ' A' ' 71' ' ' ILE . 1.7 tp10 -69.37 -29.1 66.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.878 HD12 ' CZ3' ' B' ' 658' ' ' TRP . 12.3 tp -73.98 -34.62 64.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.511 ' HB2' ' O ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -79.56 -51.9 8.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.266 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.483 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 7.1 pt-20 -48.25 -45.59 34.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 110.273 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.678 HD11 ' OE1' ' A' ' 67' ' ' GLU . 60.9 mt -65.02 -37.15 79.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.17 -27.09 67.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.1 m -90.92 -26.27 19.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.418 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -51.29 -44.15 61.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 1.03 HG21 ' HB2' ' A' ' 14' ' ' ALA . 6.0 mm -56.89 -50.03 76.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -51.71 -44.48 63.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -71.86 -23.47 61.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.277 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.61 ' CB ' ' HB1' ' B' ' 642' ' ' ALA . . . -63.7 -23.86 67.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.74 18.39 6.51 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.522 1.139 . . . . 0.0 110.996 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.769 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER -119.5 92.41 2.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.512 0.772 . . . . 0.0 109.327 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -137.85 8.82 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.57 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 4.7 p90 -146.21 115.97 7.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 111.015 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.462 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 8.9 t -144.01 -60.62 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 0.0 110.014 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.33 17.44 5.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.294 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -77.68 57.37 1.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.25 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -127.07 -44.43 1.61 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 90' ' ' GLN . 3.4 mt-10 -96.24 10.13 38.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 92' ' ' ALA . 0.6 OUTLIER -38.92 -44.56 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 93' ' ' LEU . 0.8 OUTLIER -52.09 -49.01 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.243 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.417 ' N ' ' O ' ' A' ' 87' ' ' GLU . 0.1 OUTLIER -56.4 -25.43 49.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 110.306 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 14.6 tm0? -94.7 -27.42 15.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 88' ' ' GLU . . . -108.29 28.76 7.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 89' ' ' GLN . 10.9 tp -70.74 61.1 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -45.59 73.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 109.983 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 9.2 t -41.31 -70.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.997 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.35 -64.0 1.01 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -70.93 92.07 0.9 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -113.46 -118.56 3.46 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 3.0 t80 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.495 0.762 . . . . 0.0 110.967 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 9.8 mtt . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.461 0.172 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 97.2 m -53.78 -40.45 66.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -154.37 112.53 3.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.0 -40.88 67.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.285 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -40.57 -50.37 2.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.467 1.104 . . . . 0.0 110.3 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.625 ' CE3' HG21 ' B' ' 611' ' ' ILE . 19.2 p-90 -149.06 96.89 2.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 108.049 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.417 ' O ' HG22 ' B' ' 611' ' ' ILE . 16.3 m-20 -68.42 125.16 25.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -54.16 -46.3 72.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.0 110.992 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.68 -8.98 55.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.483 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -98.26 -61.07 0.89 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.438 1.086 . . . . 0.0 111.022 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.705 HD11 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -52.23 -21.26 2.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 0.0 109.35 179.935 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -74.22 -54.09 8.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.84 -17.06 54.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.282 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.483 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -46.78 -51.77 15.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 1.156 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.668 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.12 -48.64 80.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.14 -29.6 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.982 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.48 -41.21 56.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.494 1.122 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.934 HD12 HG13 ' A' ' 31' ' ' VAL . 23.7 mm -59.35 -41.8 85.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . 0.493 HE22 ' HB1' ' B' ' 673' ' ' ALA . 0.3 OUTLIER -57.21 -62.82 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.52 -34.04 54.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.598 ' HB3' HG23 ' A' ' 31' ' ' VAL . 14.0 m120 -73.44 -39.45 64.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 0.772 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.915 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.4 t -57.28 -54.34 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.349 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -61.3 -38.74 87.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.567 1.167 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.529 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.1 OUTLIER -50.92 -46.05 60.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.985 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.633 HD13 HD11 ' B' ' 669' ' ' LEU . 0.9 OUTLIER -73.2 -29.92 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.3 t-160 -60.43 -46.24 90.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.569 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 8.7 m -81.58 -47.58 12.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.835 HD21 ' HB3' ' A' ' 23' ' ' ASP . 1.0 OUTLIER -43.43 -55.95 3.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.521 HD21 ' NE2' ' A' ' 64' ' ' GLN . 0.8 OUTLIER -51.56 -45.5 63.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.85 -26.83 68.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.085 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . 0.449 ' C ' HD13 ' A' ' 20' ' ' ILE . 3.9 mm-40 -75.28 -47.28 28.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.293 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.496 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.32 -35.81 69.8 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.503 1.127 . . . . 0.0 110.978 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.662 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.32 -32.55 62.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 13.1 mm-40 -70.74 -28.11 64.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.587 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.4 OUTLIER -86.86 -18.65 30.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.98 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.4 -53.38 53.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.45 1.094 . . . . 0.0 109.285 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -71.72 -28.08 63.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 110.368 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 23.1 mtmt -79.86 -24.96 40.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.757 HD21 ' N ' ' A' ' 14' ' ' ALA . 16.9 mt -96.47 -14.81 22.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.617 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -46.75 -38.52 10.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.851 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -53.11 -32.28 46.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.61 ' HB1' ' CB ' ' A' ' 78' ' ' ALA . . . -61.61 -44.52 96.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.756 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.4 m-90 -66.01 -18.64 65.47 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.17 29.81 1.17 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.125 . . . . 0.0 110.991 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.425 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 120.5 177.07 15.8 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.617 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.5 p -113.55 72.38 0.78 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.449 0.735 . . . . 0.0 110.021 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 175.03 -32.79 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.531 1.144 . . . . 0.0 111.015 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.03 142.38 16.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 109.968 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -49.16 -34.55 14.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.55 -69.63 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.612 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.3 t80 -54.62 -35.41 63.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.27 -54.17 49.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.46 -23.26 48.21 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.569 1.168 . . . . 0.0 110.986 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.756 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.4 t -80.67 -45.76 21.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.519 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.43 -46.41 56.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.68 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.14 -35.25 80.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.508 ' CB ' ' OE1' ' A' ' 67' ' ' GLU . 77.3 mttt -67.31 -37.78 83.9 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.878 ' CZ3' HD12 ' A' ' 68' ' ' LEU . 43.7 t-105 -68.9 -56.01 9.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 107.996 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.027 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -62.29 -32.46 73.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.68 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.34 -88.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.41 ' HA ' ' HB3' ' B' ' 664' ' ' GLU . 71.5 p -49.55 -27.08 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.397 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.773 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.7 -85.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.027 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.4 -27.35 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.395 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.564 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 42.0 tp10 -63.96 -49.2 73.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.95 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -77.6 -25.87 50.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -71.71 -49.21 41.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.098 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.478 ' ND2' ' O ' ' B' ' 663' ' ' THR . 81.1 m-20 -62.9 -51.27 67.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.554 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -50.96 -47.6 61.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.95 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -56.74 -43.56 80.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.533 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 5.9 mm100 -57.21 -52.8 63.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . 0.4 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.5 t30 -70.24 -24.96 63.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.789 ' CD2' HG22 ' A' ' 54' ' ' VAL . 2.1 tm? -75.91 -44.16 41.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.714 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.83 -22.62 39.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.533 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 6.6 mmt180 -68.63 -27.74 66.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 110.257 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.789 HG21 ' CB ' ' A' ' 49' ' ' ALA . 39.5 m -104.61 -10.51 17.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 110.398 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.931 HG21 HG13 ' B' ' 618' ' ' ILE . 7.6 mt -97.81 -51.62 10.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.668 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 92.6 p -43.52 -29.82 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.986 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.572 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 11.6 pt-20 -65.54 -35.39 80.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.27 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.542 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.61 -27.59 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.447 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -45.14 -82.57 0.03 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.526 1.141 . . . . 0.0 111.013 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.438 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.2 pt20 -119.96 -37.71 3.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 0.76 . . . . 0.0 110.336 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.572 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -40.28 -67.91 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.426 1.079 . . . . 0.0 109.303 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.468 ' CE ' ' NE2' ' A' ' 41' ' ' GLN . 8.8 tmm? -43.69 -32.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.438 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -80.39 -41.68 24.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.42 ' N ' ' O ' ' B' ' 682' ' ' ALA . 62.7 m -38.9 -86.41 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 110.015 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER 179.85 139.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.395 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -43.79 129.32 5.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 109.41 -29.3 9.69 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -86.7 5.98 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 0.777 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.571 HG12 ' H ' ' B' ' 691' ' ' THR . 3.9 t -82.94 172.86 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.571 ' H ' HG12 ' B' ' 690' ' ' VAL . 4.2 m -38.46 -29.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.382 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' B' ' 690' ' ' VAL . . . -49.76 -75.8 0.19 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 2.0 ttt -107.19 15.94 24.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 0.743 . . . . 0.0 110.978 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.429 ' N ' ' O ' ' B' ' 690' ' ' VAL . 0.1 OUTLIER -44.24 97.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.968 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 10.1 mt-10 -100.98 -72.68 0.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.278 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.73 164.83 16.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.443 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -100.22 -11.16 20.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.964 HG22 ' HB1' ' B' ' 641' ' ' ALA . 31.6 p -114.02 -11.81 12.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.8 143.78 0.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.417 ' O ' HG13 ' A' ' 80' ' ' VAL . . . -61.6 -30.15 70.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.323 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.75 -47.54 62.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 109.35 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -64.65 -39.96 94.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.123 . . . . 0.0 110.384 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.605 HD22 ' HB2' ' B' ' 642' ' ' ALA . 28.3 mt -65.41 -51.56 59.44 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.519 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -59.56 -37.77 79.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -32.36 70.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.418 ' HB2' ' CD1' ' B' ' 639' ' ' LEU . 4.8 mt-10 -95.04 -42.63 8.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 110.257 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.724 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.89 -52.48 60.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.94 -34.34 22.8 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -77.03 -30.08 55.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.65 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.4 t80 -74.88 -55.1 6.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 111.036 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.8 mt-10 -37.79 -36.68 0.2 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.06 -45.43 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.65 HD12 ' HA ' ' A' ' 17' ' ' PHE . 19.7 mt -61.89 -44.54 99.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 15.8 p -59.72 -46.27 89.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.59 -58.52 10.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.478 1.111 . . . . 0.0 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.586 ' CB ' HD21 ' B' ' 628' ' ' LEU . 1.7 m-20 -52.4 -47.15 66.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.883 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.4 tp -54.39 -43.79 71.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.95 -36.85 78.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -58.42 -49.52 77.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.479 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 52.5 mm-40 -65.72 -43.31 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.282 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.753 HG12 HD21 ' B' ' 665' ' ' LEU . 57.0 mt -56.97 -55.4 20.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -55.9 -40.45 73.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.508 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.55 -44.68 73.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.875 HG21 HD21 ' B' ' 669' ' ' LEU . 26.0 t -67.68 -53.72 28.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.428 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 18.7 mt-10 -47.42 -39.33 15.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.79 -54.99 5.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.987 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.619 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.29 -47.62 65.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.748 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.39 -28.35 19.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.62 -48.56 22.75 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.532 1.145 . . . . 0.0 111.035 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -66.4 -33.08 74.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.718 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -66.69 -65.84 0.63 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.748 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.46 -27.3 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.329 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.433 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.82 1.17 83.23 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.496 1.123 . . . . 0.0 111.026 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.578 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -143.25 102.8 4.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 0.742 . . . . 0.0 110.283 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.592 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 64.0 m95 -163.11 155.8 18.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.594 1.184 . . . . 0.0 107.983 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 15.2 mmt85 -125.42 56.38 1.37 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.565 1.165 . . . . 0.0 110.288 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . 74.97 151.32 2.66 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.45 1.094 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 65.27 -78.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 109.3 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.563 ' HB1' ' OE2' ' B' ' 678' ' ' GLU . . . -51.82 -25.9 8.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.592 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.46 -68.16 1.66 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.472 1.107 . . . . 0.0 111.012 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.0 p -57.29 -29.13 63.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 0.744 . . . . 0.0 110.404 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.76 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.56 -43.62 72.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.052 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.01 -49.3 15.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.408 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.1 tm0? -47.74 -56.16 7.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.567 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -55.64 -44.49 77.21 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.498 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -62.61 -33.46 75.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 1.052 HG23 ' O ' ' A' ' 50' ' ' ALA . 16.2 t -77.44 -44.91 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.532 1.145 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.567 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -60.28 -52.37 62.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.535 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 20.1 mtt-85 -59.31 -44.7 92.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.551 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.5 t80 -63.95 -45.6 88.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 111.022 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.48 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.9 mt-30 -54.08 -58.57 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.273 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 22.2 mm-40 -51.99 -35.96 48.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.459 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.77 -28.58 55.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.641 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -60.63 -51.92 67.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.248 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 11.6 m-80 -58.82 -47.68 83.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.563 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.0 OUTLIER -53.07 -37.86 62.01 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.498 HE22 HD21 ' B' ' 629' ' ' LEU . 0.1 OUTLIER -73.14 -40.06 65.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 110.309 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.604 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -60.37 -32.7 71.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 3.9 tp60 -72.65 -53.67 11.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.437 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 40.7 mm-40 -59.94 -25.65 65.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.613 HD21 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -72.41 -57.16 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.1 t70 -62.64 -52.16 64.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.534 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.2 pt-20 -49.69 -48.1 49.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.282 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.534 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 79.5 mt -68.83 -42.21 82.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.68 -26.51 68.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 0.0 110.015 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.4 m -91.56 -26.28 18.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -58.0 -22.76 51.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.571 1.169 . . . . 0.0 109.339 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.724 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.8 mm -74.75 -50.51 25.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.5 mtm-85 -55.79 -25.76 42.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.307 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -76.78 -27.97 55.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.543 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -64.32 -20.88 66.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.31 18.13 7.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.476 1.11 . . . . 0.0 110.98 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.519 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.7 t -86.9 90.46 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.548 0.793 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 9.8 pt20 -131.69 2.77 4.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 110.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.511 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.3 p90 -151.44 113.83 4.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 111.021 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 23.1 p -138.71 -58.54 0.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.995 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 7.7 mtm180 -88.17 17.51 5.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.322 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -40.57 -49.39 2.95 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -71.21 -52.89 16.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -46.38 -49.93 17.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.332 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.415 ' O ' ' N ' ' A' ' 92' ' ' ALA . 1.2 tp10 -41.91 -56.2 2.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.1 . . . . 0.0 110.274 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -45.74 -47.49 15.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.799 ' O ' HD23 ' A' ' 93' ' ' LEU . 0.4 OUTLIER -59.76 -48.0 83.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 110.336 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -74.43 -6.68 49.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.312 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 88' ' ' GLU . . . -108.64 36.02 2.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.799 HD23 ' O ' ' A' ' 90' ' ' GLN . 0.2 OUTLIER -51.66 -99.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.644 ' H ' HD12 ' A' ' 93' ' ' LEU . 16.6 t -147.35 -57.02 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 109.995 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.07 -72.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.01 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -68.22 -8.06 35.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.72 123.01 24.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 110.969 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 67.54 -116.5 7.95 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.502 0.766 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.459 0.171 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.7 t -40.37 -35.91 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -131.31 111.37 11.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -59.14 -15.53 14.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 110.308 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -58.09 -47.13 84.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.703 ' CE3' HG21 ' B' ' 611' ' ' ILE . 29.5 p-90 -151.06 86.55 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 95.3 m-20 -49.54 101.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.511 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 26.1 t80 -59.37 -43.5 92.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -64.67 -12.52 47.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.421 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -97.74 -58.67 0.98 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.042 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.703 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -62.64 -23.56 32.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 0.751 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.511 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 35.1 tt0 -70.71 -51.37 27.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 110.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.06 -18.85 45.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.619 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.1 -51.46 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.884 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.25 -52.15 64.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.53 -30.04 39.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.986 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.73 -41.4 62.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.931 HG13 HG21 ' B' ' 676' ' ' ILE . 29.4 mm -56.96 -44.25 82.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.356 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 -57.97 -49.7 75.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.27 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.72 -36.56 93.47 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.445 1.091 . . . . 0.0 111.044 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.614 ' CB ' HG23 ' A' ' 31' ' ' VAL . 33.6 m120 -74.67 -36.82 62.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.787 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.5 t -58.18 -55.79 20.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 37.9 p -62.03 -36.37 81.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.426 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.496 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.2 OUTLIER -51.79 -47.46 64.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.964 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.532 HG13 HD12 ' A' ' 24' ' ' LEU . 1.1 mp -71.7 -30.19 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.6 t-160 -60.5 -46.46 90.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.625 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 18.2 m -81.4 -48.21 12.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.1 mt -42.8 -55.04 3.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.681 HD11 ' HB2' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -52.86 -44.75 67.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 29.5 t70 -65.27 -27.96 69.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -74.62 -47.17 33.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.521 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -70.69 -35.86 67.02 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.652 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -56.08 -32.35 64.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -72.36 -21.83 61.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.317 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.877 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -92.91 -22.7 19.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.137 . . . . 0.0 109.985 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -57.46 -51.71 68.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.431 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.22 -20.64 64.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.383 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 49.1 mtmt -86.23 -30.68 22.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.877 HD22 ' O ' ' B' ' 635' ' ' SER . 0.4 OUTLIER -93.52 -11.51 31.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.754 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.7 -45.34 9.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.964 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -54.36 -30.92 53.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.605 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -59.12 -24.17 62.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.323 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.926 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.7 m-90 -90.31 -1.35 57.91 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 109.91 7.44 27.23 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.445 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.71 179.64 18.97 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.579 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 4.3 p -106.64 -21.3 13.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -96.2 21.53 44.78 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 1.5 m -105.35 138.48 41.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 0.766 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -54.35 -29.2 47.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.289 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.46 -68.6 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.754 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 8.6 t80 -53.03 -33.83 53.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.462 1.102 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -56.42 -53.38 58.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.251 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.401 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -57.85 -24.54 54.12 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.464 1.102 . . . . 0.0 110.988 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.926 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.7 t -79.57 -44.39 23.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.531 0.783 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.528 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.6 OUTLIER -52.55 -51.16 61.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.271 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.743 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.2 pt20 -65.97 -35.26 80.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 34.9 mttt -68.71 -28.96 67.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.652 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 8.8 t-105 -75.4 -56.06 5.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 108.034 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 0.99 ' O ' HG22 ' B' ' 663' ' ' THR . 16.6 t0 -66.76 -24.64 66.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.743 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.68 -86.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.317 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.563 HG22 ' HG2' ' A' ' 63' ' ' LYS . 70.1 p -51.06 -29.11 11.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 110.381 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.681 ' HB2' HD11 ' B' ' 629' ' ' LEU . . . -53.54 -84.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 0.99 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -43.38 -34.86 1.37 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.459 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 12.0 tp10 -55.5 -49.59 72.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.342 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.753 HD21 HG12 ' A' ' 28' ' ' ILE . 4.1 tp -77.74 -32.28 52.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -59.85 -41.45 91.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 75.5 m-20 -73.69 -43.01 60.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.345 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.551 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.09 -47.68 85.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.875 HD21 HG21 ' A' ' 31' ' ' VAL . 0.7 OUTLIER -59.1 -45.13 91.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -61.13 -53.25 59.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -63.07 -27.54 69.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.862 HD12 HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -72.57 -48.07 42.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.704 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -70.63 -20.31 62.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.412 ' HB3' ' NH1' ' B' ' 674' ' ' ARG . 4.2 mtm105 -71.64 -31.96 67.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.76 HG21 ' CB ' ' A' ' 49' ' ' ALA . 25.1 m -105.31 -9.24 17.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.377 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.931 HG21 HG13 ' B' ' 618' ' ' ILE . 5.8 mt -96.54 -53.09 8.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.884 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 33.5 t -44.56 -28.83 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.028 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.563 ' OE2' ' HB1' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -65.57 -22.91 66.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.517 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -52.82 -26.67 15.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -52.11 -83.67 0.03 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.49 1.119 . . . . 0.0 111.039 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.637 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 18.6 mt-30 -119.95 -35.97 3.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 0.78 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.519 ' HB3' ' CA ' ' B' ' 678' ' ' GLU . . . -40.86 -60.58 1.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.415 ' O ' ' SD ' ' B' ' 683' ' ' MET . 0.0 OUTLIER -40.77 -29.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.637 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -69.41 -45.19 69.8 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.51 ' N ' ' O ' ' B' ' 682' ' ' ALA . 19.4 m -40.2 -92.08 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.994 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.661 ' H ' HG12 ' B' ' 690' ' ' VAL . 1.0 OUTLIER -176.38 103.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 110.365 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . 0.529 ' C ' ' O ' ' B' ' 686' ' ' THR . 0.0 OUTLIER -28.42 125.24 0.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.37 -34.29 4.67 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.4 ' N ' ' O ' ' B' ' 686' ' ' THR . 2.1 t30 -106.48 9.5 31.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 0.809 . . . . 0.0 109.282 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.661 HG12 ' H ' ' B' ' 686' ' ' THR . 3.7 m -75.61 135.69 26.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.668 ' O ' ' CD2' ' B' ' 694' ' ' PHE . 95.1 m -69.97 -6.12 30.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.344 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . 0.692 ' HA2' ' CE2' ' B' ' 694' ' ' PHE . . . -44.97 -23.84 0.67 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.479 1.112 . . . . 0.0 110.993 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.402 ' N ' ' C ' ' B' ' 691' ' ' THR . 0.0 OUTLIER -73.02 1.12 9.54 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 0.0 111.052 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.692 ' CE2' ' HA2' ' B' ' 692' ' ' GLY . 0.2 OUTLIER -57.7 166.58 1.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -76.81 -73.96 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -105.88 -174.41 2.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 111.033 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -99.36 -18.67 17.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 1.017 HG22 ' HB1' ' B' ' 641' ' ' ALA . 71.6 p -116.44 -7.23 11.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 110.385 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.764 ' O ' HG22 ' A' ' 9' ' ' THR . 0.4 OUTLIER -39.42 148.06 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.118 . . . . 0.0 109.272 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.646 ' O ' HG13 ' A' ' 80' ' ' VAL . . . -66.59 -30.19 70.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.092 . . . . 0.0 109.279 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.81 -46.67 68.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.764 HG22 ' O ' ' A' ' 6' ' ' ASP . 13.7 t -66.52 -29.14 69.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.421 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.834 HD13 HG23 ' A' ' 75' ' ' ILE . 16.2 mt -76.78 -56.17 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.505 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -53.89 -28.77 38.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -61.24 -41.14 96.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.322 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 57.1 mm-40 -98.14 -38.67 9.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.421 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -54.45 -54.26 43.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.27 -28.7 9.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 111.021 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -84.0 -31.6 25.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 0.785 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.668 ' HA ' HD12 ' A' ' 20' ' ' ILE . 80.4 t80 -69.79 -54.24 14.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 111.045 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -39.26 -37.81 0.46 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.235 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -41.34 89.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.668 HD12 ' HA ' ' A' ' 17' ' ' PHE . 21.5 mt -65.39 -45.99 91.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 14.3 p -58.86 -54.46 46.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 110.05 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.92 -49.94 60.43 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.483 1.115 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -61.23 -36.44 79.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 0.783 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.793 HD23 HG13 ' B' ' 625' ' ' ILE . 5.0 mt -61.47 -47.8 84.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -68.23 -33.87 75.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.742 HG22 HE22 ' A' ' 30' ' ' GLN . 1.3 m -61.12 -53.62 54.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.401 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.574 ' HB2' HD11 ' B' ' 625' ' ' ILE . 69.5 mm-40 -58.86 -46.19 88.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.11 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.3 mt -54.88 -49.69 68.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -61.24 -35.0 76.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.742 HE22 HG22 ' A' ' 26' ' ' THR . 0.0 OUTLIER -64.17 -35.69 81.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.297 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.952 HG21 HD21 ' B' ' 669' ' ' LEU . 12.3 t -75.72 -51.07 21.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -47.74 -42.1 24.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.4 t -74.97 -54.49 7.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.479 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.49 -41.57 63.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.426 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.695 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -58.25 -31.0 66.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.17 -51.29 20.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.427 ' O ' HG13 ' B' ' 611' ' ' ILE . 68.6 m -62.19 -33.78 75.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 0.793 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.544 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -66.51 -67.19 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.695 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.43 -19.38 2.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.79 2.26 88.29 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.515 1.135 . . . . 0.0 110.981 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.873 ' NE2' HD12 ' B' ' 611' ' ' ILE . 23.6 tt0 -158.54 117.68 3.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.78 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.576 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.1 m95 -164.67 145.18 7.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 108.009 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 -93.49 -84.86 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.586 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . -140.44 131.52 5.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.537 1.148 . . . . 0.0 110.999 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.586 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 77.48 -57.13 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 0.753 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -50.28 -29.86 10.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.337 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.537 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.04 -70.59 1.18 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.48 1.112 . . . . 0.0 110.977 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.431 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 50.3 p -52.47 -28.92 22.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 0.749 . . . . 0.0 110.376 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.993 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -69.28 -50.58 45.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.785 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.67 -60.26 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.69 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.32 -36.15 0.32 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.275 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.452 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.76 -43.69 18.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.98 -57.51 11.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.785 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -56.3 -53.25 42.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.69 HG23 ' O ' ' A' ' 51' ' ' GLN . 5.4 t -45.49 -55.53 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.51 -51.07 71.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.572 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.1 -35.2 64.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 111.004 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.464 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 7.9 mt-30 -62.31 -59.03 5.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.272 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -51.7 -31.01 24.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.527 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -81.89 -28.49 32.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.739 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -55.99 -46.4 78.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.543 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -65.45 -42.79 91.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.486 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.6 OUTLIER -56.14 -35.3 66.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.438 ' HA ' ' OE2' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -75.44 -39.45 58.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.739 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -62.3 -39.85 94.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.57 1.169 . . . . 0.0 109.343 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 5.2 tp60 -66.51 -53.89 29.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.611 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -62.27 -23.56 66.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 14.6 mt -70.68 -56.92 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.561 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.5 t0 -64.37 -50.73 66.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.483 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 3.5 pt-20 -44.21 -42.29 6.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.083 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.611 HD12 ' HG2' ' A' ' 67' ' ' GLU . 15.6 mt -79.15 -53.99 12.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.324 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.52 -21.66 17.78 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.561 ' N ' ' O ' ' A' ' 69' ' ' ASP . 2.5 m -92.12 -31.62 15.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 110.425 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.49 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.9 m-80 -50.26 -55.16 16.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.571 1.169 . . . . 0.0 109.287 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.834 HG23 HD13 ' A' ' 10' ' ' LEU . 2.2 mp -58.47 -44.84 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.41 -38.53 53.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.087 . . . . 0.0 110.296 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -80.1 -19.26 47.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.522 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.74 -21.33 65.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.79 18.23 6.12 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.646 HG13 ' O ' ' A' ' 7' ' ' ALA . 1.6 t -99.71 90.95 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 0.766 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -142.64 9.98 1.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.628 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 4.1 p90 -161.7 86.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 111.04 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.505 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 1.5 t -143.06 -62.22 0.42 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.17 -44.6 10.78 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 110.301 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . 0.535 ' HB1' ' HB2' ' A' ' 88' ' ' GLU . . . -85.85 52.16 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -73.25 -23.86 60.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.46 8.74 44.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.535 ' HB2' ' HB1' ' A' ' 85' ' ' ALA . 0.7 OUTLIER -43.82 -46.6 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 48.2 mt-30 -46.03 -50.16 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 48.5 tt0 -61.92 -46.4 89.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.45 -34.36 76.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -64.85 -56.78 11.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.403 ' O ' ' CD2' ' A' ' 93' ' ' LEU . 3.3 tt -82.6 56.81 3.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 3.1 t -139.54 19.26 2.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.019 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 3.3 m -95.36 -33.71 12.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 110.029 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -93.85 17.97 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -104.79 162.94 12.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.993 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 83.99 -149.73 25.65 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.46 1.1 . . . . 0.0 111.032 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . 0.558 ' C ' ' CD1' ' A' ' 99' ' ' PHE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.773 . . . . 0.0 111.028 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 8.5 mtp . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.537 0.208 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 10.1 t -59.09 -46.68 87.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -141.89 112.79 7.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.32 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.59 -35.87 66.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -47.52 -38.81 14.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.324 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.725 ' CE3' HG21 ' B' ' 611' ' ' ILE . 42.6 p-90 -169.94 94.5 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.431 ' OD1' ' N ' ' B' ' 609' ' ' ALA . 15.9 t-20 -53.05 117.65 3.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.32 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.489 ' CD2' ' CH2' ' B' ' 606' ' ' TRP . 9.6 t80 -66.94 -42.93 84.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.976 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . 0.431 ' N ' ' OD1' ' B' ' 607' ' ' ASN . . . -73.45 -5.79 42.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.506 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -100.11 -62.97 0.81 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.873 HD12 ' NE2' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -56.61 -25.99 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 0.782 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -70.3 -56.48 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.52 -16.37 59.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -50.91 -51.66 49.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.618 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.08 -49.94 72.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.92 -30.21 45.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.453 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.03 -40.76 62.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.964 HG13 HG21 ' B' ' 676' ' ' ILE . 35.5 mm -59.12 -46.79 91.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.254 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . 0.417 ' NE2' ' C ' ' B' ' 695' ' ' ALA . 3.2 mm-40 -56.35 -61.65 2.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.349 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.91 -33.76 64.23 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.572 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.1 m120 -75.38 -30.67 60.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 0.792 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.918 HG23 ' O ' ' B' ' 618' ' ' ILE . 28.1 t -67.54 -55.11 18.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 55.8 p -60.81 -36.89 80.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.474 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 38.1 m -52.0 -46.7 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.031 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.793 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -73.18 -30.27 30.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.9 t-160 -58.98 -48.41 81.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.545 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -79.98 -47.02 15.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 110.003 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.545 HD23 HG23 ' A' ' 20' ' ' ILE . 3.3 mt -43.41 -55.35 4.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.757 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.53 -43.67 62.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.17 -28.2 69.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -75.19 -47.94 25.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.269 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.432 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -69.64 -35.72 74.72 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.14 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.3 tptt -54.19 -33.59 58.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 0.788 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -68.9 -26.38 65.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.47 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.93 -19.35 28.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.994 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -62.4 -51.75 66.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.415 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -68.05 -36.68 80.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 42.4 mtmt -73.77 -25.91 60.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.605 HD22 HG12 ' A' ' 75' ' ' ILE . 24.1 mt -95.39 -12.73 25.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.577 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.8 -44.33 19.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 1.017 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -51.88 -31.65 29.07 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.18 -19.96 49.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 1.103 . . . . 0.0 109.327 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.973 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.9 m-90 -95.23 -17.0 22.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 107.966 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.5 -14.09 3.96 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.463 1.102 . . . . 0.0 111.017 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.4 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 162.75 -171.55 38.59 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.477 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.9 p -116.96 66.45 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 0.0 110.021 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.36 -32.43 0.1 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.521 1.138 . . . . 0.0 111.018 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.08 145.65 7.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.027 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.72 -34.14 37.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.53 -72.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 109.323 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.6 t80 -51.38 -32.6 26.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.37 -53.06 62.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.463 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -57.25 -23.8 49.05 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.121 . . . . 0.0 111.014 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.973 HG21 ' NE1' ' B' ' 643' ' ' TRP . 44.8 t -80.88 -42.61 20.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.537 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -52.99 -52.48 58.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.463 ' NE2' ' HA2' ' B' ' 653' ' ' GLY . 1.1 pt20 -61.73 -37.7 85.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.28 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.409 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 38.6 mtmt -65.96 -29.66 70.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 1.085 . . . . 0.0 109.243 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.7 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 40.8 t-105 -74.22 -54.5 7.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 108.009 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.064 ' O ' HG22 ' B' ' 663' ' ' THR . 0.7 OUTLIER -63.46 -35.17 79.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.454 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -49.24 -86.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.486 HG22 ' HG2' ' A' ' 63' ' ' LYS . 52.3 p -50.13 -30.23 10.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 110.405 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.7 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.78 -84.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.064 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.6 OUTLIER -45.68 -26.43 0.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.398 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.527 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 27.8 tp10 -64.89 -50.15 67.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.453 1.096 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.903 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.67 -24.75 44.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -71.48 -49.94 36.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.522 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.3 p30 -64.45 -40.85 96.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.335 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.572 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -62.42 -35.19 78.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.952 HD21 HG21 ' A' ' 31' ' ' VAL . 1.8 mt -69.61 -40.73 76.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -64.85 -54.14 35.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 110.302 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -59.79 -26.44 65.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.817 HD23 ' CG2' ' B' ' 618' ' ' ILE . 1.2 tp -73.96 -54.11 8.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.713 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -67.09 -19.57 65.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.284 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -68.43 -34.43 75.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.331 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.993 HG21 ' HB3' ' A' ' 49' ' ' ALA . 93.0 m -107.27 -9.14 16.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.964 HG21 HG13 ' B' ' 618' ' ' ILE . 5.1 mt -96.41 -53.51 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.618 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 24.8 t -44.69 -28.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.714 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -70.38 -32.91 70.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.341 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.56 -29.65 0.18 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -46.04 -81.13 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 110.957 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.412 ' O ' ' C ' ' B' ' 682' ' ' ALA . 10.7 tt0 -120.57 -36.7 3.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.714 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.77 -56.55 1.72 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.586 ' HE3' ' HG2' ' A' ' 41' ' ' GLN . 2.8 mtp -37.27 -41.57 0.41 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -71.55 -47.44 55.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 50.7 m -68.79 -86.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.984 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.681 HG23 ' N ' ' B' ' 687' ' ' GLU . 0.5 OUTLIER -154.25 -172.81 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.403 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . 0.681 ' N ' HG23 ' B' ' 686' ' ' THR . 1.7 pm0 -136.99 115.98 12.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 91.35 -34.53 4.27 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.522 1.139 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.491 ' HB3' HG21 ' B' ' 686' ' ' THR . 0.7 OUTLIER -97.4 3.33 51.0 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.736 HG13 ' HB3' ' B' ' 693' ' ' MET . 1.4 p -91.25 107.42 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 2.1 m -58.61 -16.04 14.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.389 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . 0.574 ' O ' ' CD1' ' B' ' 694' ' ' PHE . . . -96.99 20.37 51.1 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.12 . . . . 0.0 111.015 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.736 ' HB3' HG13 ' B' ' 690' ' ' VAL . 0.9 OUTLIER -70.76 36.73 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 0.76 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.715 ' CD1' ' N ' ' B' ' 694' ' ' PHE . 0.0 OUTLIER -31.47 139.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 111.013 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . 0.417 ' C ' ' NE2' ' B' ' 619' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.45 -59.57 1.15 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 28.0 mtt -75.08 79.97 2.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.7 tptm -100.05 -67.86 0.83 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.95 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.2 OUTLIER -118.33 -4.2 10.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 110.391 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.664 ' O ' HG22 ' A' ' 9' ' ' THR . 0.5 OUTLIER -39.83 130.06 2.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -47.33 -24.12 0.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 6' ' ' ASP . . . -72.34 -48.76 39.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.664 HG22 ' O ' ' A' ' 6' ' ' ASP . 10.3 t -69.67 -34.19 73.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 10' ' ' LEU . 27.4 mt -67.61 -48.54 66.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.495 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -64.19 -28.31 69.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.35 -33.17 67.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.265 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.5 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.9 mt-10 -92.31 -47.66 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.806 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.74 -40.32 66.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -60.65 -44.42 97.87 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -67.67 -28.47 67.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 0.736 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.666 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.0 t80 -75.29 -54.63 6.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 111.025 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -39.32 -36.5 0.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.58 -43.06 81.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.666 HD12 ' HA ' ' A' ' 17' ' ' PHE . 15.2 mt -65.81 -42.66 92.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.274 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.9 ' HA ' HD11 ' A' ' 68' ' ' LEU . 6.6 t -61.91 -50.09 73.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.971 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.14 -45.71 96.0 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -64.9 -37.24 86.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 0.738 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.749 HD23 HG13 ' B' ' 625' ' ' ILE . 4.4 mt -58.51 -45.52 88.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.635 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 19.5 ttmt -70.46 -37.12 74.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.8 m -56.09 -42.75 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.393 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.59 ' HB2' HD11 ' B' ' 625' ' ' ILE . 59.4 mm-40 -72.42 -44.67 62.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.924 HD13 ' HE3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -56.35 -49.18 78.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.37 -42.74 96.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 50.7 mt-30 -56.52 -43.64 79.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.871 HG21 HD21 ' B' ' 669' ' ' LEU . 19.2 t -68.43 -54.38 21.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.34 -43.49 16.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.88 -54.23 8.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.973 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.807 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.7 -43.43 65.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.36 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.802 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -56.25 -29.74 61.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.03 -51.23 14.12 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.466 1.104 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' HG13 ' B' ' 611' ' ' ILE . 2.9 m -64.13 -32.93 74.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.577 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.0 OUTLIER -66.99 -66.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.802 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -51.12 -21.57 2.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.421 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -89.68 -7.72 68.53 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.475 1.109 . . . . 0.0 111.037 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.555 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.2 OUTLIER -135.64 103.61 5.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 0.745 . . . . 0.0 110.313 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.657 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 62.9 m95 -162.24 168.24 22.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.558 1.161 . . . . 0.0 107.953 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -119.72 10.3 11.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 119.66 -81.55 0.33 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.51 1.131 . . . . 0.0 110.967 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.463 ' HB3' ' OE2' ' B' ' 687' ' ' GLU . . . -40.22 -69.71 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.55 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -63.49 -24.82 67.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.657 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -59.52 -68.77 1.52 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 38.4 p -60.37 -35.72 76.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 0.787 . . . . 0.0 110.359 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.871 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -59.64 -51.65 68.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.756 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -75.46 -60.78 2.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.628 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.4 OUTLIER -40.95 -39.54 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.284 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.524 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -72.56 -46.11 56.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.482 ' HB2' HD22 ' B' ' 671' ' ' ASN . . . -55.28 -60.19 3.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.135 . . . . 0.0 109.249 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.756 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -55.57 -36.5 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.088 . . . . 0.0 109.278 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.628 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.1 t -59.88 -52.07 65.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.484 ' HD2' HG12 ' A' ' 55' ' ' VAL . 2.4 mpt_? -66.16 -49.45 67.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 110.327 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.72 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -57.36 -36.55 71.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.495 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.4 mm-40 -60.27 -60.04 4.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.437 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 5.4 mm-40 -53.92 -32.89 55.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.483 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -76.1 -29.64 57.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.513 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.55 -58.53 7.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.541 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -51.79 -55.62 18.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.622 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.0 OUTLIER -50.03 -34.24 20.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.924 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.566 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -78.05 -36.22 48.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.924 ' HE3' HD13 ' A' ' 28' ' ' ILE . 1.2 mpmm? -72.11 -32.62 67.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.481 ' HG2' ' OG1' ' B' ' 661' ' ' THR . 0.4 OUTLIER -77.46 -25.32 50.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.9 HD11 ' HA ' ' A' ' 21' ' ' SER . 12.2 tp -73.71 -35.76 65.17 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.7 t0 -79.13 -49.35 12.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.503 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 9.8 pt-20 -50.6 -46.76 58.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.503 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 54.7 mt -61.45 -43.69 97.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.8 p -63.92 -26.0 68.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 0.0 110.025 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 7.6 m -90.18 -26.16 20.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.45 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -56.76 -30.92 64.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.855 HG22 ' CG1' ' A' ' 80' ' ' VAL . 5.1 mm -65.07 -50.79 72.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -54.93 -28.35 50.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -78.92 -23.45 44.68 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.54 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -69.99 -19.29 63.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.37 19.42 7.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.855 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -114.41 93.91 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.358 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -136.43 10.46 3.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.27 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.48 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 1.7 p90 -156.22 125.39 6.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.939 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.495 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 13.1 p -144.34 -63.59 0.37 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.002 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.0 mtt85 -88.78 -82.62 0.24 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 110.334 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.95 -81.7 0.64 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.451 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.1 OUTLIER -137.66 39.93 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 -41.73 -44.86 3.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.29 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -41.03 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.325 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 86' ' ' ASP . 5.1 tt0 -95.28 21.98 7.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.113 . . . . 0.0 110.288 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 20.6 pt20 -48.54 -28.82 3.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.273 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.7 tt0 -55.54 -31.05 61.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.341 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -102.61 34.04 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -74.81 64.65 1.29 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -103.74 -19.47 14.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.004 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 29.2 t -61.8 -59.8 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.962 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -66.62 -57.18 7.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 8.2 ttm -56.23 149.69 15.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -162.08 -51.63 0.02 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.506 1.128 . . . . 0.0 111.021 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 30.8 t80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 0.0 110.963 -179.985 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 8.4 ttt . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.526 0.203 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 27.2 m -51.99 -31.46 29.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.399 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . 0.527 ' OE2' ' CE2' ' B' ' 608' ' ' PHE . 10.4 pt-20 -144.77 111.07 5.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.27 -35.31 73.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.315 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.8 mm100 -40.06 -51.29 2.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.518 ' CH2' ' HB2' ' A' ' 41' ' ' GLN . 16.6 m95 -143.66 97.11 3.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.052 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 7.9 p30 -60.85 96.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 109.314 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.546 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.5 OUTLIER -49.79 -49.53 48.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . 0.7 ' O ' ' HB3' ' B' ' 613' ' ' ALA . . . -64.0 -3.13 2.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.913 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -97.59 -55.57 1.15 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.45 ' O ' ' HB3' ' B' ' 614' ' ' ALA . 0.0 OUTLIER -87.61 -39.55 13.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.559 0.8 . . . . 0.0 109.292 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.546 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 19.5 tt0 -66.01 -55.68 15.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.316 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . 0.7 ' HB3' ' O ' ' B' ' 609' ' ' ALA . . . -66.34 -24.7 66.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.913 ' HB2' ' O ' ' B' ' 610' ' ' GLY . . . -54.72 -47.52 73.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.588 ' HA ' ' CG2' ' B' ' 676' ' ' ILE . . . -56.87 -50.32 72.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.22 39.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.449 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.33 -40.66 64.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.914 ' O ' HG23 ' B' ' 622' ' ' VAL . 27.0 mm -56.04 -42.21 71.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . 0.577 ' O ' HG23 ' B' ' 623' ' ' THR . 2.8 mm-40 -59.61 -48.98 79.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -66.87 -38.03 92.65 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.554 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.1 m120 -71.12 -31.4 67.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 0.791 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.914 HG23 ' O ' ' B' ' 618' ' ' ILE . 29.9 t -65.41 -53.98 33.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . 0.577 HG23 ' O ' ' B' ' 619' ' ' GLN . 81.8 p -59.96 -39.04 84.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 110.391 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 3.2 m -50.54 -49.04 56.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.164 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.749 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.19 -29.61 40.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.0 t-160 -59.15 -49.08 79.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.606 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.32 -46.62 15.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.048 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.641 HD23 HG23 ' A' ' 20' ' ' ILE . 3.0 mt -43.62 -54.22 5.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.632 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.36 -43.77 61.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.98 -28.26 67.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -73.96 -46.63 42.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 110.34 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.513 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -70.92 -35.96 65.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.534 1.146 . . . . 0.0 110.957 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.1 tptt -56.69 -33.02 66.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 0.736 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.43 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 15.0 mm-40 -68.64 -24.85 64.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.293 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.571 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -87.31 -33.54 19.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.002 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -45.31 -51.19 11.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.339 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -66.74 -25.22 66.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 110.405 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.5 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 3.2 mmmt -80.15 -33.15 38.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.585 HD11 ' N ' ' A' ' 14' ' ' ALA . 1.9 mm? -88.75 -16.85 31.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.614 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.35 -41.58 13.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.95 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -56.85 -28.96 62.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.234 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -61.66 -45.61 93.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.973 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.7 m-90 -64.76 -38.44 90.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 108.013 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.73 38.77 0.07 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.459 1.1 . . . . 0.0 111.016 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.507 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 114.59 172.92 17.79 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.606 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 3.0 p -109.85 68.71 0.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 0.0 110.045 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 174.76 -32.91 0.1 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -51.32 143.82 10.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 110.035 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -49.13 -35.53 16.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.321 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.68 -74.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.614 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.3 t80 -51.19 -33.34 27.05 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -58.43 -54.08 51.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.4 -22.81 39.42 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.434 1.084 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.973 HG21 ' NE1' ' B' ' 643' ' ' TRP . 31.2 t -80.89 -45.52 21.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.759 . . . . 0.0 109.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.508 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -50.38 -44.24 54.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.285 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.682 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.42 -36.1 81.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 78.5 mttt -67.82 -31.04 70.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.81 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.3 t-105 -74.85 -54.86 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.003 ' O ' HG22 ' B' ' 663' ' ' THR . 2.7 t0 -64.97 -31.0 72.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.682 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.08 -88.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.622 HG22 ' HG2' ' A' ' 63' ' ' LYS . 69.9 p -49.18 -26.45 2.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.81 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.35 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.003 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.45 -26.0 0.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.501 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 51.1 tp10 -66.16 -50.15 64.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.331 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.89 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -78.21 -23.65 47.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -72.86 -50.89 21.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.501 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.1 p30 -64.28 -38.16 90.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.72 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -64.25 -38.44 91.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.871 HD21 HG21 ' A' ' 31' ' ' VAL . 1.4 mt -66.47 -40.16 89.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.403 ' OE1' ' HA ' ' B' ' 670' ' ' GLN . 2.8 mm100 -65.13 -52.82 53.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . 0.482 HD22 ' HB2' ' A' ' 53' ' ' ALA . 4.9 t30 -59.77 -27.75 66.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.761 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.7 OUTLIER -74.51 -54.12 8.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.324 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.688 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -66.58 -21.81 66.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.6 mtm180 -68.13 -33.42 74.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.871 HG21 ' CB ' ' A' ' 49' ' ' ALA . 89.2 m -106.41 -12.01 15.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.892 HG21 HG13 ' B' ' 618' ' ' ILE . 6.7 mt -95.24 -56.53 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.506 ' CB ' ' O ' ' B' ' 673' ' ' ALA . 37.0 p -45.27 -34.64 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 110.009 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.555 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -60.9 -24.33 65.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.499 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -46.06 -25.66 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.411 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -38.59 -83.41 0.01 OUTLIER Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.471 1.107 . . . . 0.0 110.992 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' B' ' 684' ' ' ALA . 1.6 mp0 -117.7 -31.51 5.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 0.789 . . . . 0.0 110.314 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -41.41 -64.5 0.55 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.401 ' SD ' ' C ' ' B' ' 683' ' ' MET . 1.3 tmt? -38.24 -29.18 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.568 1.167 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.53 -46.42 8.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.444 ' N ' ' O ' ' B' ' 682' ' ' ALA . 21.7 m -56.82 -93.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.9 t -154.85 -179.03 7.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . 0.463 ' OE2' ' HB3' ' A' ' 45' ' ' ALA . 2.9 mt-10 -123.28 129.75 51.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.328 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.65 23.1 24.49 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.49 1.118 . . . . 0.0 111.015 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -98.38 -58.45 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 0.768 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.408 ' CG2' ' HB3' ' B' ' 694' ' ' PHE . 17.6 m -84.46 145.19 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.4 m -140.27 -62.14 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 110.386 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -96.98 -47.79 2.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.12 . . . . 0.0 110.993 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.58 -67.62 0.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 0.754 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.482 ' CZ ' ' HA ' ' B' ' 678' ' ' GLU . 0.4 OUTLIER -84.72 87.52 7.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 111.0 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.1 . . . . 0.0 109.338 179.973 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -118.29 -69.27 0.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -74.28 175.88 7.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.796 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -65.87 -65.5 0.67 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.948 HG21 ' O ' ' B' ' 641' ' ' ALA . 71.0 p -115.16 -88.48 0.57 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.431 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.472 ' CB ' ' O ' ' A' ' 5' ' ' THR . 2.4 m-20 158.49 130.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.56 -44.03 71.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.01 -48.55 81.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.459 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -56.28 -51.23 68.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.387 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.65 HD22 ' HB2' ' B' ' 642' ' ' ALA . 85.5 mt -61.82 -56.68 16.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.494 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -53.19 -27.17 20.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.83 -39.78 87.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -98.11 -43.54 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.612 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -53.34 -49.52 66.93 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.03 -31.69 18.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 8.1 m-20 -80.35 -36.34 34.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 0.767 . . . . 0.0 109.337 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.744 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.0 t80 -63.38 -51.98 63.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.7 -35.08 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.448 1.092 . . . . 0.0 110.321 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.81 -39.78 72.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.166 . . . . 0.0 110.252 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.744 HD12 ' HA ' ' A' ' 17' ' ' PHE . 12.2 mt -69.01 -43.5 81.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.86 ' HA ' HD11 ' A' ' 68' ' ' LEU . 2.6 t -57.52 -55.73 30.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.984 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -45.96 95.53 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.557 1.16 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.569 ' HB3' HD21 ' B' ' 628' ' ' LEU . 1.7 m-20 -60.47 -35.78 76.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.425 0.721 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.52 HD23 HG13 ' B' ' 625' ' ' ILE . 3.6 mt -64.22 -44.12 92.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.356 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -70.16 -34.7 73.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.404 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.8 m -59.73 -57.28 13.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 0.0 110.401 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 10.5 mm-40 -58.97 -44.82 91.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.683 HG12 HD21 ' B' ' 665' ' ' LEU . 19.4 mt -53.97 -43.39 57.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -64.2 -39.79 94.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.43 ' O ' ' HB ' ' A' ' 34' ' ' THR . 41.3 mm-40 -54.73 -50.54 68.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.279 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.9 HG21 HD21 ' B' ' 669' ' ' LEU . 38.3 t -64.18 -56.09 18.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.442 ' OE1' ' HB1' ' A' ' 61' ' ' ALA . 36.4 mt-10 -47.85 -36.89 12.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.73 -53.81 5.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 0.0 109.989 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.432 HG21 ' O ' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.11 -45.59 68.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.748 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.03 -20.41 2.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.52 -49.58 60.31 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.403 ' O ' ' HG3' ' A' ' 41' ' ' GLN . 13.5 m -66.22 -20.99 66.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.705 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -79.87 -70.14 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.748 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.43 -22.93 5.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.405 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -89.46 -2.56 76.32 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.967 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.669 ' OE1' HG21 ' B' ' 611' ' ' ILE . 26.6 mt-30 -148.5 110.23 4.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 0.747 . . . . 0.0 110.316 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.626 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 64.6 m95 -162.07 153.14 17.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 107.988 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 21.6 mmt180 -140.29 77.82 1.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 126.36 -154.49 19.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.464 1.103 . . . . 0.0 110.974 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.16 -26.96 66.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 0.757 . . . . 0.0 109.252 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -49.39 -29.38 6.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.626 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.61 -67.48 1.81 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 23.6 p -57.66 -30.8 65.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 0.747 . . . . 0.0 110.374 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.644 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -65.49 -51.46 59.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.06 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -74.14 -51.01 16.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -46.78 -50.89 17.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.306 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -57.91 -53.67 55.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.456 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -54.45 -30.1 51.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 1.06 HG23 ' O ' ' A' ' 50' ' ' ALA . 24.4 t -74.69 -35.12 36.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 3.1 t -67.37 -55.0 19.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 -55.48 -50.08 70.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.596 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.9 t80 -62.2 -46.37 89.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 110.976 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.506 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 8.6 mm-40 -54.79 -58.07 9.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -55.19 -31.31 61.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.264 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.457 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -79.57 -28.6 41.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.707 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -55.79 -49.52 72.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.58 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.4 OUTLIER -63.29 -47.49 82.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.617 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.2 OUTLIER -54.28 -37.55 64.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.54 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -74.97 -35.32 62.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.326 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.651 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -69.94 -31.41 69.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -71.19 -50.77 29.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.404 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -73.19 -27.54 61.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.134 . . . . 0.0 110.254 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.86 HD11 ' HA ' ' A' ' 21' ' ' SER . 8.7 tp -74.69 -37.87 62.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -76.2 -50.32 14.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.8 pt-20 -52.05 -46.65 65.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.506 HD12 ' HE3' ' B' ' 658' ' ' TRP . 80.8 mt -62.53 -41.02 90.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -66.54 -25.68 66.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.8 m -91.8 -25.4 19.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.413 ' N ' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -58.82 -22.82 59.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.612 HG21 ' CB ' ' A' ' 14' ' ' ALA . 9.9 mm -75.17 -51.71 20.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 3.2 mtm180 -52.39 -26.87 13.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -76.95 -26.0 53.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.259 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . . . . . . . . . . . -68.41 -18.89 64.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.36 19.41 8.89 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.494 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.0 t -94.37 91.2 3.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 109.328 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.96 10.15 2.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.551 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 13.3 p90 -154.24 106.49 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 111.034 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.469 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -143.93 -52.48 0.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 0.0 110.023 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 5.5 ptt-85 -75.76 -13.94 60.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -61.03 -27.71 68.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.92 -60.49 3.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 88' ' ' GLU . 12.3 pt-20 -65.65 -45.63 82.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.408 ' N ' ' HG3' ' A' ' 87' ' ' GLU . 0.4 OUTLIER -45.12 -56.83 4.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -39.97 -50.87 2.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -58.34 -47.99 82.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.348 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.6 tm0? -50.75 -49.66 57.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -54.1 -25.52 22.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -105.77 51.07 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.426 1.079 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 6.2 t -135.74 -56.93 0.78 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 110.003 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 77.8 p -41.18 -55.5 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 110.033 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 -59.07 -64.02 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -68.68 87.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 162.79 169.73 26.61 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 5.9 t80 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 0.0 111.009 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.6 ptt? . . . . . 0 N--CA 1.454 -0.27 0 CA-C-O 120.495 0.188 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 99.2 m -71.57 -35.82 70.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -147.46 112.27 5.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.254 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 10.8 mt-30 -71.33 -24.64 62.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.294 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -50.1 -33.42 18.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.569 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 14.3 p-90 -163.04 98.22 0.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 107.999 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.604 ' O ' HG22 ' B' ' 611' ' ' ILE . 5.9 m120 -69.46 87.67 0.46 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.545 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 1.0 OUTLIER -52.78 -39.07 61.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.99 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . 0.506 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -68.95 -11.44 60.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.45 -63.28 0.83 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.487 1.117 . . . . 0.0 111.019 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.669 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -56.48 -20.7 11.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.525 0.78 . . . . 0.0 109.326 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.447 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 27.4 tt0 -65.27 -41.49 94.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.316 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.79 -19.21 32.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.47 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -54.45 -50.01 68.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.901 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.91 -54.01 51.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.21 -28.77 19.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.21 -34.21 61.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.865 ' O ' HG23 ' B' ' 622' ' ' VAL . 36.1 mm -65.73 -45.9 90.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.438 1.086 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.49 -66.02 0.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 110.292 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . 0.404 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.48 -33.67 33.23 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.539 1.149 . . . . 0.0 110.968 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.683 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.0 m120 -76.35 -31.23 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.865 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.5 t -66.93 -55.8 16.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 27.5 p -63.54 -35.48 80.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.387 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.476 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 15.6 m -52.12 -43.09 63.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.52 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -71.13 -33.47 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.102 . . . . 0.0 109.282 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 16.2 t-160 -62.95 -48.48 78.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.638 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.3 m -75.4 -37.14 60.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.996 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.569 HD21 ' HB3' ' A' ' 23' ' ' ASP . 5.0 mt -57.47 -46.97 83.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.749 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -65.96 -33.75 76.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.31 -33.42 75.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 7.9 mm-40 -77.79 -39.44 43.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.469 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -73.2 -39.22 53.12 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.472 1.107 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.638 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -48.73 -38.46 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.491 ' O ' ' CD ' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -65.82 -36.63 84.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 110.317 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.545 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.6 OUTLIER -74.34 -19.85 60.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.042 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.5 -52.79 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.47 -29.3 64.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 110.394 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' B' ' 634' ' ' GLN . 8.8 mtpp -80.03 -25.26 40.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.592 HD22 HD12 ' A' ' 75' ' ' ILE . 33.9 mt -95.49 -13.68 24.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.621 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.97 -30.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.948 ' O ' HG21 ' A' ' 5' ' ' THR . . . -64.71 -29.64 70.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.65 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -65.66 -18.93 65.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 13.7 m-90 -91.2 -38.25 12.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 108.014 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.27 65.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.46 1.1 . . . . 0.0 111.041 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.414 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 77.2 145.88 2.22 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 6.3 p -79.73 154.86 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 0.757 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 79.36 -5.12 60.99 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.465 1.103 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.46 144.05 42.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 0.747 . . . . 0.0 110.021 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -49.42 -40.32 35.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.24 -75.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.621 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.4 t80 -51.58 -31.25 24.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.27 -54.65 44.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.78 -22.96 42.76 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.453 1.096 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 30.4 t -80.22 -43.39 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.539 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -52.7 -44.79 66.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 0.0 110.241 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.778 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.3 OUTLIER -67.25 -30.29 70.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 76.6 mttt -74.12 -27.54 60.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.749 ' NE1' HD23 ' B' ' 629' ' ' LEU . 65.8 t-105 -76.16 -56.79 4.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 108.012 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.052 ' O ' HG22 ' B' ' 663' ' ' THR . 1.9 p30 -64.26 -31.68 72.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.778 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -50.43 -89.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.617 HG22 ' HG2' ' A' ' 63' ' ' LYS . 62.9 p -49.93 -27.05 4.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.453 1.096 . . . . 0.0 110.431 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.739 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.98 -85.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 109.238 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.052 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -43.23 -29.96 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.366 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.462 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 11.2 tp10 -60.16 -48.09 83.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 110.295 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.707 HD13 ' HA ' ' A' ' 61' ' ' ALA . 1.9 tp -80.65 -33.33 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -60.47 -40.23 90.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.487 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 2.6 p30 -76.53 -38.52 54.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.596 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -65.25 -45.66 83.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 109.269 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.9 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -61.19 -46.97 88.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.343 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.46 -52.45 65.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -61.8 -28.66 69.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.824 ' CD1' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.85 -45.09 53.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.73 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -73.67 -16.66 61.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -73.33 -33.17 64.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.644 HG21 ' CB ' ' A' ' 49' ' ' ALA . 52.2 m -104.51 -9.87 18.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.86 HG21 HG13 ' B' ' 618' ' ' ILE . 7.7 mt -96.42 -55.02 6.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.257 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.901 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 30.9 t -45.33 -30.73 1.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.683 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -61.26 -23.88 65.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 110.298 179.937 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.482 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.41 -29.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -43.64 -83.9 0.02 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.544 1.152 . . . . 0.0 111.014 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.481 ' O ' ' N ' ' B' ' 684' ' ' ALA . 5.6 mt-30 -120.66 -38.77 2.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 110.308 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.683 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.73 -66.16 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -38.19 -30.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -90.18 -43.25 10.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.278 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.481 ' N ' ' O ' ' B' ' 682' ' ' ALA . 13.9 m -67.57 -84.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.112 . . . . 0.0 109.988 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.3 t -160.94 -179.77 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.352 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.9 pp20? -146.38 148.98 32.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 108.19 -20.99 29.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.978 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -94.25 -59.73 1.89 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.292 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.481 HG23 ' O ' ' B' ' 690' ' ' VAL . 17.0 m -78.39 115.44 20.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.332 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 1.6 m -138.08 -54.41 0.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.387 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -84.95 -39.24 8.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -58.11 -53.25 60.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 0.802 . . . . 0.0 111.021 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -72.92 141.75 47.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 111.009 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.2 -67.75 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.312 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.1 mtt -127.15 -179.51 4.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -91.24 -23.77 20.08 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.71 HG22 ' HB1' ' B' ' 641' ' ' ALA . 70.7 p -113.16 -5.25 13.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.576 1.172 . . . . 0.0 110.387 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.711 ' O ' HG22 ' A' ' 9' ' ' THR . 0.3 OUTLIER -40.38 149.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.642 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -67.64 -25.94 65.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -71.39 -41.75 69.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.711 HG22 ' O ' ' A' ' 6' ' ' ASP . 10.9 t -75.15 -27.52 59.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 110.353 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.695 HD13 HG23 ' A' ' 75' ' ' ILE . 11.7 mt -74.99 -55.43 5.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.505 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -55.68 -31.79 62.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.433 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -62.16 -35.65 79.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.52 ' O ' ' ND2' ' A' ' 16' ' ' ASN . 0.7 OUTLIER -98.78 -31.61 11.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.601 ' HB2' HD11 ' B' ' 639' ' ' LEU . . . -70.8 -42.55 70.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.8 -34.43 15.14 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.474 1.109 . . . . 0.0 111.032 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.52 ' ND2' ' O ' ' A' ' 13' ' ' GLU . 7.1 p30 -83.68 -27.0 29.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.756 . . . . 0.0 109.304 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.66 ' HA ' HD12 ' A' ' 20' ' ' ILE . 93.6 t80 -75.82 -55.5 5.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.976 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 5.5 mt-10 -38.01 -32.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' PHE . 2.0 ttt180 -73.54 -40.92 63.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.727 HG23 HD23 ' B' ' 628' ' ' LEU . 16.7 mt -66.94 -41.94 88.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.531 1.145 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.747 ' HA ' HD11 ' A' ' 68' ' ' LEU . 7.1 t -61.76 -54.65 39.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 0.0 109.97 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -59.04 -41.06 96.28 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -67.09 -41.22 86.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.755 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.704 HD23 HG13 ' B' ' 625' ' ' ILE . 4.1 mt -56.74 -47.65 79.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.349 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -67.73 -38.87 84.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -57.79 -45.53 85.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.375 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.511 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 66.2 mm-40 -68.08 -42.72 79.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.594 HG12 HD11 ' B' ' 665' ' ' LEU . 2.8 mt -59.31 -54.34 35.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.123 . . . . 0.0 109.321 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -56.99 -39.89 75.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.508 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -55.32 -48.5 74.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 110.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.853 HG21 HD21 ' B' ' 669' ' ' LEU . 9.5 t -63.51 -54.02 37.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -48.64 -43.71 36.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 110.32 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.89 -54.76 9.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.028 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.5 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.01 -44.47 70.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.419 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.628 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -55.18 -22.24 16.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.2 -49.65 24.36 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.558 1.161 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.493 ' HB3' ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -68.52 -36.78 79.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 0.741 . . . . 0.0 109.985 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.597 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.8 OUTLIER -58.97 -70.97 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.628 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -49.74 -34.41 18.93 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.307 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -81.17 2.19 82.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.508 1.13 . . . . 0.0 110.97 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.598 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -145.22 106.63 4.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 0.751 . . . . 0.0 110.318 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.625 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 73.1 m95 -164.05 165.71 22.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 108.039 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.74 -89.73 0.21 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -159.85 29.01 0.37 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -150.39 -51.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 0.723 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.548 ' HB2' HG21 ' B' ' 690' ' ' VAL . . . -73.62 -25.21 60.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.625 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -60.02 -68.01 1.88 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.528 1.143 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.0 p -55.82 -28.81 58.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.433 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.799 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.89 -53.31 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.899 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -72.03 -55.22 7.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.8 OUTLIER -40.19 -55.29 2.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.331 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -61.0 -51.35 69.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.413 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -55.2 -30.07 59.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.899 HG23 ' O ' ' A' ' 50' ' ' ALA . 57.4 t -72.64 -56.42 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 42.9 t -49.96 -54.74 6.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 109.308 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 mpt_? -54.2 -50.8 66.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.549 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.7 t80 -60.59 -44.57 96.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.498 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.5 mt-30 -55.07 -58.54 7.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.407 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 48.8 mm-40 -53.9 -34.01 58.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.606 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -75.51 -29.12 59.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.498 ' HB3' ' O ' ' A' ' 58' ' ' GLN . . . -56.63 -55.67 31.07 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.581 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.4 OUTLIER -55.62 -50.77 69.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.0 mmmt -49.83 -40.12 40.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.537 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -73.97 -36.48 64.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 110.251 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.542 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -70.52 -35.04 72.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.418 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -65.72 -55.31 17.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.412 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -68.67 -27.96 66.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.747 HD11 ' HA ' ' A' ' 21' ' ' SER . 8.5 tp -75.39 -46.4 33.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 19.7 t70 -67.81 -50.78 54.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.522 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.6 pt-20 -51.82 -48.22 63.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.63 HG23 ' HH2' ' B' ' 643' ' ' TRP . 46.6 mt -62.9 -51.85 66.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.4 ' O ' ' HG3' ' A' ' 76' ' ' ARG . 29.8 p -60.97 -18.98 60.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 12.3 m -93.51 -32.36 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.358 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 -49.83 -54.29 20.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.695 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -54.04 -48.31 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.4 ' HG3' ' O ' ' A' ' 72' ' ' SER . 8.3 mtm180 -51.78 -41.24 61.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.314 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 4.8 mm-40 -76.45 -18.49 58.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.582 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -64.3 -21.83 66.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.6 19.0 5.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.642 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.1 t -97.68 90.89 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 0.77 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -142.52 10.38 1.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.098 . . . . 0.0 110.298 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.579 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 15.5 p90 -152.4 82.54 1.24 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 111.036 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.505 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.5 OUTLIER -132.61 -60.22 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.016 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.415 ' HB2' ' NH1' ' A' ' 84' ' ' ARG . 8.2 mtm105 -88.66 18.68 4.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.117 . . . . 0.0 110.294 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -72.99 58.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -98.22 -38.85 9.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 90' ' ' GLN . 1.5 tt0 -88.39 8.51 27.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.3 tm-20 -51.27 -32.1 23.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 26.3 tt0 -91.93 19.02 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.28 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 87' ' ' GLU . 3.9 pt20 -41.7 -37.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 110.307 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -44.06 -53.54 6.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -40.64 -59.32 1.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.573 1.171 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.607 HD21 ' O ' ' A' ' 96' ' ' GLN . 2.3 tt -74.71 61.95 1.03 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.45 -48.21 7.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.987 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 67.3 p -63.73 -42.88 97.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.025 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . 0.607 ' O ' HD21 ' A' ' 93' ' ' LEU . 3.7 tt0 -91.92 27.82 2.0 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.32 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 14.5 ptt? -45.72 167.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -85.63 -78.03 1.19 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.438 1.086 . . . . 0.0 111.004 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 111.035 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.494 0.188 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.4 t -47.49 -38.62 14.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.399 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 14.0 mt-10 -140.45 110.54 6.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.62 -32.42 71.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 110.273 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 19.9 pt20 -54.73 -36.85 65.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.633 ' CE3' HG21 ' B' ' 611' ' ' ILE . 53.1 p-90 -169.06 99.58 0.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 108.006 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 31.9 t30 -70.77 152.5 43.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -68.1 -60.47 2.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 110.951 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -57.28 -18.29 15.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -85.61 -63.82 1.53 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.488 1.118 . . . . 0.0 110.993 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.633 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -58.37 -24.66 25.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 7.1 tp10 -68.75 -55.7 10.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -79.93 -15.85 56.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -47.56 -52.57 17.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.535 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.65 -48.35 79.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.47 -30.2 39.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.414 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.01 -39.33 61.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.878 ' O ' HG23 ' B' ' 622' ' ' VAL . 50.8 mm -60.64 -44.93 98.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.345 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.2 mm-40 -56.43 -60.13 3.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 110.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.75 -33.11 59.37 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.55 1.156 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.46 ' HB3' HG23 ' A' ' 31' ' ' VAL . 12.9 m120 -76.27 -36.7 58.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.878 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.6 t -60.18 -57.1 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.26 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.9 p -59.36 -34.61 72.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.511 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -54.71 -51.44 65.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.998 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.704 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -67.46 -30.93 50.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.9 t-160 -56.26 -52.74 63.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.604 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . 0.403 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.0 OUTLIER -78.91 -46.6 18.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.011 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.727 HD23 HG23 ' A' ' 20' ' ' ILE . 3.2 mt -42.2 -53.57 4.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.646 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.17 -44.98 61.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . 0.403 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.9 OUTLIER -68.42 -26.92 65.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 109.348 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . 0.45 ' C ' HD13 ' A' ' 20' ' ' ILE . 3.2 mm-40 -74.54 -46.65 37.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.318 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.516 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.78 -37.22 57.41 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.469 1.106 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -53.63 -34.88 60.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 0.78 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.51 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 10.2 mm-40 -67.06 -26.15 66.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.276 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.589 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -84.07 -34.69 24.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.014 -179.976 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -43.96 -52.45 6.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.441 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -63.36 -28.28 69.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.519 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 12.5 mttt -76.33 -44.96 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.27 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.601 HD11 ' HB2' ' A' ' 14' ' ' ALA . 1.6 mm? -76.0 -16.99 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.621 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.74 -35.94 4.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.71 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -61.39 -29.64 70.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -63.32 -26.22 68.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.955 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.2 m-90 -83.66 -35.92 24.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 107.984 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.99 41.15 0.15 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.506 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 115.84 160.66 12.5 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.549 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 3.8 p -101.03 57.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 0.77 . . . . 0.0 110.018 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . -171.15 -36.56 0.03 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.456 1.097 . . . . 0.0 110.997 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.84 146.97 0.7 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.475 0.75 . . . . 0.0 110.045 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -54.11 -33.17 57.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.324 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.95 -72.88 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.621 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 2.9 t80 -51.05 -33.46 25.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 4.0 mt-30 -58.27 -54.53 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.291 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.469 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -56.68 -21.77 37.21 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.955 HG21 ' NE1' ' B' ' 643' ' ' TRP . 24.1 t -81.43 -41.65 19.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.542 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -52.67 -51.1 61.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 110.322 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.471 ' O ' ' N ' ' B' ' 660' ' ' ALA . 3.9 pt20 -65.13 -41.53 94.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.418 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 62.0 mttt -61.81 -31.12 71.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.68 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 34.6 t-105 -73.41 -53.69 10.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 107.991 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 0.972 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -63.42 -30.91 71.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -52.77 -87.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.409 ' HA ' ' HB3' ' B' ' 664' ' ' GLU . 80.5 p -49.55 -25.02 2.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.369 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.68 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.21 -83.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 0.972 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.66 -27.92 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.606 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 26.8 tp10 -62.44 -49.94 73.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.772 HD13 HD12 ' B' ' 669' ' ' LEU . 2.6 tm? -75.37 -33.5 61.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -64.38 -54.45 32.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -56.5 -51.86 66.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.549 ' HB1' ' HA ' ' A' ' 57' ' ' PHE . . . -50.8 -44.2 58.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.095 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.866 HD22 HG22 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -59.43 -42.94 93.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 109.303 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.523 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 3.8 mt-30 -57.4 -52.63 64.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 1.8 t30 -70.54 -24.4 62.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.707 HD21 HG22 ' A' ' 54' ' ' VAL . 2.5 tm? -75.75 -46.01 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.751 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.82 -24.65 38.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.3 OUTLIER -64.8 -27.77 69.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 110.322 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.799 HG21 ' CB ' ' A' ' 49' ' ' ALA . 35.7 m -106.48 -10.87 16.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.848 HG21 HG13 ' B' ' 618' ' ' ILE . 8.4 mt -97.59 -54.53 6.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.535 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 30.4 t -41.66 -30.94 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.048 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.482 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 14.7 pt-20 -65.33 -39.33 92.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.543 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.89 -30.17 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.118 . . . . 0.0 109.324 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.438 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.15 -81.03 0.03 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.418 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 8.9 tt0 -115.61 -34.24 4.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 0.79 . . . . 0.0 110.324 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.482 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -45.22 -70.53 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 109.242 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.401 ' C ' ' O ' ' B' ' 682' ' ' ALA . 0.3 OUTLIER -37.34 -30.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.38 -48.17 8.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.353 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.466 ' N ' ' O ' ' B' ' 682' ' ' ALA . 73.7 m -36.8 -73.0 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -160.72 154.08 21.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.39 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -81.24 124.54 29.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 97.94 2.03 58.39 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.436 1.085 . . . . 0.0 110.987 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.594 ' O ' ' CZ ' ' B' ' 694' ' ' PHE . 28.9 t-20 -98.51 5.86 47.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 0.765 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.548 HG21 ' HB2' ' A' ' 46' ' ' ALA . 3.1 m -78.82 -171.61 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 5.2 t -38.96 -34.32 0.15 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.392 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -48.66 -31.04 9.27 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 1.6 tmm? -101.58 -58.83 1.81 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.041 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.594 ' CZ ' ' O ' ' B' ' 689' ' ' ASN . 24.4 m-85 -39.09 126.51 1.64 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.99 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -64.26 -74.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.4 ' O ' HG21 ' A' ' 9' ' ' THR . 2.3 mtt -128.46 165.69 20.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 111.019 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 pttt -100.18 -17.78 17.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.756 HG22 ' HB1' ' B' ' 641' ' ' ALA . 45.5 p -102.49 -17.08 15.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.383 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.733 ' O ' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -42.38 138.42 1.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.631 ' O ' HG13 ' A' ' 80' ' ' VAL . . . -61.48 -26.55 67.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.7 56.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.733 HG22 ' O ' ' A' ' 6' ' ' ASP . 15.1 t -69.07 -31.27 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.409 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.444 HD21 ' HB3' ' B' ' 641' ' ' ALA . 42.7 mt -70.42 -48.39 56.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.48 ' HB3' ' CB ' ' A' ' 83' ' ' SER . . . -65.3 -28.41 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -36.34 84.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 68.8 mm-40 -97.91 -34.98 10.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.52 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -59.8 -50.2 74.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.28 -32.17 21.23 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -77.54 -31.01 53.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.632 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.7 t80 -74.03 -55.09 6.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.9 OUTLIER -38.27 -33.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.98 -46.71 61.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.632 HD12 ' HA ' ' A' ' 17' ' ' PHE . 30.0 mt -57.24 -51.39 69.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.0 m -57.95 -44.94 87.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 109.975 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.65 -59.81 10.09 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 27.9 m-20 -55.13 -38.41 68.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 0.762 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.691 HD23 HG13 ' B' ' 625' ' ' ILE . 4.1 mt -54.87 -45.13 74.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.49 ' CG ' HD23 ' A' ' 68' ' ' LEU . 2.1 mtmm -66.37 -45.49 79.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.494 HG22 HE21 ' A' ' 27' ' ' GLN . 0.9 OUTLIER -52.32 -56.17 16.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.419 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.494 HE21 HG22 ' A' ' 26' ' ' THR . 28.4 mm-40 -53.75 -51.01 64.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.52 HD13 ' HE3' ' A' ' 65' ' ' LYS . 21.2 mt -51.09 -42.24 24.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.76 -41.88 99.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.472 ' HG2' ' O ' ' A' ' 26' ' ' THR . 59.2 mm-40 -54.67 -54.19 44.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 1.007 HG21 HD21 ' B' ' 669' ' ' LEU . 42.0 t -60.14 -57.75 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 -46.44 -41.15 13.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.338 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -77.2 -55.47 5.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.991 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.718 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.12 -47.88 68.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.623 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.9 -25.75 12.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.8 -47.9 30.5 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.435 1.085 . . . . 0.0 110.99 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -68.2 -33.07 73.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 0.0 109.974 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.663 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -66.01 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.623 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -50.7 -27.71 7.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 110.345 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.408 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.19 -0.37 82.93 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.595 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.5 OUTLIER -141.24 103.94 4.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 0.793 . . . . 0.0 110.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.603 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 70.3 m95 -163.79 144.35 8.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 108.022 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -74.33 -91.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.499 1.125 . . . . 0.0 110.259 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -158.76 43.73 0.47 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.51 1.131 . . . . 0.0 111.014 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -161.81 -56.11 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.279 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.512 ' HB3' ' CE3' ' A' ' 42' ' ' TRP . . . -71.24 -23.52 62.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.603 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -59.4 -68.2 1.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.47 1.106 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 63.2 p -56.5 -28.45 59.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 0.795 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.798 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -71.48 -54.06 11.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.912 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.69 -56.83 5.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.515 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.9 OUTLIER -41.38 -53.46 3.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -64.51 -44.59 90.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.415 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -58.75 -31.76 68.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.912 HG23 ' O ' ' A' ' 50' ' ' ALA . 38.1 t -72.22 -55.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 25.4 t -49.34 -54.35 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 2.0 mtp180 -55.46 -50.0 70.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.583 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -59.84 -44.38 94.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.956 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.468 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.15 -57.51 12.29 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 110.293 -179.957 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 15.7 mm-40 -51.93 -36.02 47.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.637 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -71.35 -33.4 69.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.616 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.15 -55.06 37.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.34 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.437 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 10.1 m-80 -49.75 -53.68 23.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.254 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 12.1 mtpt -48.13 -39.78 21.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.505 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.5 OUTLIER -70.53 -42.44 71.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.52 ' HE3' HD13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -53.65 -40.83 66.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.421 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 14.3 tp60 -67.97 -55.12 13.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.325 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.591 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.2 OUTLIER -58.53 -24.63 61.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.505 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 2.7 tp -72.1 -60.24 2.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.511 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.48 -50.59 72.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.563 1.164 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.523 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.5 pt-20 -45.72 -47.58 15.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.591 HD12 ' HG2' ' A' ' 67' ' ' GLU . 54.1 mt -74.72 -52.98 17.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -53.34 -24.81 12.97 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.8 m -91.52 -34.65 14.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.438 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.503 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -50.48 -26.31 4.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.52 HG21 ' CB ' ' A' ' 14' ' ' ALA . 16.0 mm -70.87 -55.73 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.483 1.115 . . . . 0.0 109.265 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.436 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -55.87 -30.24 61.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.32 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -77.89 -25.31 48.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.278 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.529 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.75 -24.27 67.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.81 18.23 6.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.631 HG13 ' O ' ' A' ' 7' ' ' ALA . 2.1 t -91.21 90.99 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.4 pt20 -140.13 10.1 2.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.552 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.6 p90 -154.36 88.94 1.24 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.48 ' CB ' ' HB3' ' A' ' 11' ' ' ALA . 12.4 t -142.92 -55.09 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.019 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.2 mtp180 -88.37 18.26 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.16 58.12 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -123.3 34.65 5.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -93.65 10.12 34.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.259 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -53.38 -49.08 67.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -92.01 11.4 25.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.252 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -88.57 -20.54 24.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 3.2 pt20 -83.58 -15.79 47.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.332 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -85.12 -28.25 25.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.24 56.92 0.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 16.1 t -142.55 -64.57 0.41 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 110.03 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 15.2 p -54.31 -38.67 66.21 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.55 1.156 . . . . 0.0 109.981 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -64.2 -69.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -50.16 109.49 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -173.94 89.77 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 30.1 p90 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 0.0 111.027 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 CA-C-O 120.449 0.166 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 9.1 t -55.64 -38.43 69.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.368 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -139.98 112.36 7.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -64.07 -30.28 71.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.329 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -43.05 -50.16 6.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.298 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.615 ' CE3' HG21 ' B' ' 611' ' ' ILE . 19.2 p-90 -155.37 103.1 2.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 12.0 t30 -71.38 99.98 2.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.595 ' CG ' ' N ' ' B' ' 609' ' ' ALA . 0.4 OUTLIER -54.74 -44.68 73.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.982 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . 0.595 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -66.86 -11.78 56.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.49 -51.75 1.4 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.565 1.166 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.615 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -69.28 -22.23 25.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.751 . . . . 0.0 109.29 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.444 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 28.3 tt0 -70.92 -47.4 59.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.34 -22.93 40.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.718 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -47.04 -51.24 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.833 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -52.73 -54.25 36.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.46 -30.85 42.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.937 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.513 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -71.46 -37.5 71.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.12 . . . . 0.0 109.359 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.989 HG13 HG21 ' B' ' 676' ' ' ILE . 25.3 mm -61.43 -43.08 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -57.08 -59.6 4.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.15 -33.91 61.76 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.49 1.119 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.664 ' HB3' HG23 ' A' ' 31' ' ' VAL . 3.6 m120 -75.59 -31.41 59.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 0.0 109.261 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.873 HG23 ' O ' ' B' ' 618' ' ' ILE . 38.8 t -67.27 -55.22 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.3 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 69.7 p -59.82 -36.87 77.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.382 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.47 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 57.2 m -51.61 -49.0 63.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.691 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -71.5 -29.92 37.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.5 t-160 -59.65 -48.32 82.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.568 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 m -80.66 -45.2 17.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.485 ' HB3' ' HG ' ' A' ' 24' ' ' LEU . 2.0 mt -44.14 -56.29 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.591 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -52.18 -44.65 64.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -64.87 -27.77 69.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -74.88 -49.61 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.625 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -68.5 -34.82 80.06 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.64 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 3.1 tptt -55.86 -32.35 63.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.577 0.81 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -71.83 -22.58 61.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.803 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -89.79 -24.16 21.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.974 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.35 -52.01 64.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.418 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -66.74 -19.87 65.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.401 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 27.1 mtmt -86.82 -33.96 19.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.803 HD22 ' O ' ' B' ' 635' ' ' SER . 0.8 OUTLIER -89.01 -11.27 44.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.698 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.11 -45.16 11.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.756 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -53.89 -30.63 46.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.598 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.56 -24.15 63.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.976 ' NE1' HG21 ' B' ' 654' ' ' VAL . 20.1 m-90 -92.08 -15.12 28.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 108.003 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 136.36 -20.71 3.51 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 168.81 -179.73 41.46 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.698 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -108.58 68.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.751 . . . . 0.0 110.031 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 169.49 -31.15 0.16 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.56 145.13 9.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 0.793 . . . . 0.0 109.961 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -50.01 -36.37 28.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.301 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.01 -71.44 0.07 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.323 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.509 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 3.6 t80 -52.22 -34.46 45.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.157 . . . . 0.0 110.96 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -57.64 -53.71 55.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.318 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.401 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -55.99 -25.01 44.69 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.449 1.093 . . . . 0.0 111.039 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.976 HG21 ' NE1' ' B' ' 643' ' ' TRP . 38.5 t -79.11 -47.37 22.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.453 0.737 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.525 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.2 OUTLIER -49.01 -39.43 26.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.741 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -71.39 -36.68 71.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 33.3 mtmt -67.56 -36.49 81.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.791 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 27.9 t-105 -67.48 -57.28 6.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.133 . . . . 0.0 108.023 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.05 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -64.61 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.741 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.87 -89.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 67.6 p -49.83 -25.81 3.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.791 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.53 -84.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.05 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.99 -28.13 0.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 110.413 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.637 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.6 tp10 -63.39 -50.92 67.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.273 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.985 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.9 tm? -77.34 -25.01 50.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -70.91 -52.34 20.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.473 ' ND2' ' O ' ' B' ' 663' ' ' THR . 79.4 m-20 -59.77 -52.63 64.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.583 ' HB1' ' HA ' ' A' ' 57' ' ' PHE . . . -49.89 -46.23 51.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 1.007 HD21 HG21 ' A' ' 31' ' ' VAL . 0.4 OUTLIER -60.42 -38.27 83.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.1 mt-30 -63.66 -52.03 62.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 8.3 t30 -71.13 -24.9 62.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.705 HD21 HG22 ' A' ' 54' ' ' VAL . 1.5 tm? -73.89 -41.98 61.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.747 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -82.9 -16.51 47.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.5 mmt180 -69.99 -28.56 65.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.798 HG21 ' CB ' ' A' ' 49' ' ' ALA . 31.8 m -105.55 -9.93 17.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.374 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.989 HG21 HG13 ' B' ' 618' ' ' ILE . 10.0 mt -96.52 -52.49 9.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.251 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.525 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 81.0 p -45.48 -29.42 1.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 110.01 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.513 ' HB3' ' CE1' ' B' ' 694' ' ' PHE . 0.1 OUTLIER -65.03 -21.78 66.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.272 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.833 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -47.12 -38.72 12.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -37.97 -83.14 0.01 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.6 1.188 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.466 ' O ' ' N ' ' B' ' 684' ' ' ALA . 3.9 mt-30 -120.52 -41.28 2.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 0.769 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.494 ' HB3' ' CB ' ' B' ' 678' ' ' GLU . . . -40.71 -68.07 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.414 ' CB ' ' HA ' ' B' ' 679' ' ' ALA . 12.1 ttp -39.84 -27.5 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -92.33 -42.22 9.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.473 ' N ' ' O ' ' B' ' 682' ' ' ALA . 58.1 m -71.72 -82.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.997 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -159.8 147.4 16.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.6 tm-20 -66.2 112.86 4.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 90.85 26.84 21.15 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.471 1.107 . . . . 0.0 111.003 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -82.27 -61.09 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.767 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.581 ' O ' ' CD1' ' B' ' 694' ' ' PHE . 3.3 m -83.18 144.57 9.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 27.4 m -118.14 -41.69 2.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.408 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -55.74 -36.17 64.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.433 ' O ' ' N ' ' B' ' 695' ' ' ALA . 0.0 OUTLIER -79.11 -38.5 36.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 0.755 . . . . 0.0 110.995 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' B' ' 690' ' ' VAL . 4.6 m-85 -58.39 83.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' B' ' 693' ' ' MET . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -137.08 -67.19 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 110.279 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.494 ' O ' ' CG ' ' A' ' 3' ' ' MET . 1.4 ptt? -122.64 73.75 1.15 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.522 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -99.65 -30.2 12.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.283 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.777 HG22 ' HB1' ' B' ' 641' ' ' ALA . 2.6 p -105.87 -5.05 20.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.446 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.583 ' O ' HG22 ' A' ' 9' ' ' THR . 0.2 OUTLIER -40.17 142.25 0.4 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.482 ' CB ' ' CE1' ' A' ' 82' ' ' TYR . . . -67.15 -20.19 65.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.3 -48.38 14.21 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.583 HG22 ' O ' ' A' ' 6' ' ' ASP . 14.9 t -66.22 -33.99 77.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.438 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.664 ' HB3' HG21 ' A' ' 80' ' ' VAL . 19.6 mt -69.18 -53.66 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.608 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -60.31 -26.84 66.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -34.44 75.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.263 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.1 mm-40 -98.44 -33.57 10.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.276 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.741 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -61.48 -56.53 19.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.39 -30.95 19.91 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.472 1.108 . . . . 0.0 110.951 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.7 t30 -78.32 -29.37 47.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.642 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.9 t80 -74.83 -56.41 4.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.416 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.16 -34.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.283 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -71.93 -48.64 43.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.642 HD12 ' HA ' ' A' ' 17' ' ' PHE . 31.4 mt -54.22 -50.43 55.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.359 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.503 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 2.0 t -58.09 -49.55 76.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.985 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -52.84 -59.81 8.82 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.476 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -55.82 -50.08 71.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 0.783 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.739 HD13 ' HB3' ' B' ' 628' ' ' LEU . 8.1 tp -48.51 -38.14 19.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.325 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.744 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -73.64 -36.82 65.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 109.338 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.514 HG22 ' NE2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -57.67 -45.84 85.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 110.399 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.591 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.0 mp0 -68.8 -50.17 52.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.771 HG21 ' HE2' ' A' ' 65' ' ' LYS . 74.9 mt -51.21 -51.36 23.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.56 -40.34 91.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.514 ' NE2' HG22 ' A' ' 26' ' ' THR . 32.0 mt-30 -58.22 -48.32 80.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.259 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.939 HG21 HD21 ' B' ' 669' ' ' LEU . 39.1 t -63.92 -54.34 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -47.33 -39.78 15.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.04 -53.09 7.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.981 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.723 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.25 -44.61 68.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 110.432 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.568 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.88 -30.38 33.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.79 -46.27 31.36 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.457 1.098 . . . . 0.0 111.0 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.426 ' O ' HG13 ' B' ' 611' ' ' ILE . 12.7 m -68.14 -35.98 78.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 0.756 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.646 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -62.58 -64.48 0.91 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.698 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -51.39 -21.74 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -90.19 -1.03 76.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.505 1.128 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.647 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -139.99 99.75 3.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 0.755 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.647 ' CD2' ' O ' ' A' ' 41' ' ' GLN . 55.5 m95 -161.8 178.8 8.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.008 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.418 ' C ' ' H ' ' A' ' 45' ' ' ALA . 0.6 OUTLIER 177.79 -61.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.315 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.636 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -68.7 48.93 0.46 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.528 1.142 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.418 ' H ' ' C ' ' A' ' 43' ' ' ARG . . . 64.23 -7.67 0.22 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 0.772 . . . . 0.0 109.259 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.636 ' H ' ' C ' ' A' ' 44' ' ' GLY . . . -55.92 -20.68 16.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.647 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -74.07 -64.78 2.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.5 p -50.26 -27.13 5.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.361 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.664 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -76.75 -51.5 11.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.937 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -74.09 -59.31 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.097 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.579 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER -40.3 -43.08 1.66 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.446 ' HB1' ' CZ ' ' A' ' 56' ' ' ARG . . . -68.23 -51.74 41.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -54.49 -31.04 55.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.937 HG23 ' O ' ' A' ' 50' ' ' ALA . 9.4 t -72.63 -51.69 26.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 15.3 t -50.97 -54.43 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.446 ' CZ ' ' HB1' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -55.11 -53.26 58.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 110.355 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.659 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.3 t80 -58.97 -44.88 91.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.993 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.451 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -54.91 -56.82 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 110.302 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.431 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -56.11 -28.9 59.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 110.335 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.484 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.55 -29.17 33.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.598 ' HA ' HD13 ' B' ' 665' ' ' LEU . . . -55.94 -39.09 71.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.303 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.44 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 1.3 m-80 -71.59 -48.53 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.6 -44.01 46.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.769 HE22 HD21 ' B' ' 629' ' ' LEU . 0.2 OUTLIER -70.56 -44.48 67.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.771 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -55.1 -31.07 60.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 109.26 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.466 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 61.9 tp60 -71.98 -55.93 6.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.324 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.409 ' HG2' ' O ' ' B' ' 657' ' ' LYS . 0.3 OUTLIER -62.38 -24.39 67.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.744 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.7 tp -69.87 -59.67 2.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.41 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.9 OUTLIER -62.88 -53.49 53.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.521 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.7 pt-20 -44.45 -47.11 9.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 110.264 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.56 HG23 ' HH2' ' B' ' 643' ' ' TRP . 80.8 mt -73.29 -41.03 57.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.42 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 1.7 p -60.62 -28.05 68.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.037 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.41 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -92.11 -31.5 15.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.421 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.404 ' HB2' ' HA ' ' A' ' 71' ' ' ILE . 3.1 m-80 -49.92 -29.57 8.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.741 HG21 ' HB2' ' A' ' 14' ' ' ALA . 9.6 mm -74.07 -44.34 50.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -39.4 63.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -75.46 -21.0 58.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.555 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.28 -21.95 66.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 105.69 18.94 10.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.664 HG21 ' HB3' ' A' ' 10' ' ' LEU . 4.8 t -88.27 91.77 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 0.738 . . . . 0.0 109.271 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 46.6 mt-30 -138.31 10.11 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.259 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.552 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 0.8 OUTLIER -165.5 120.13 1.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.971 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.7 t -143.66 -61.75 0.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.972 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 82.8 mtt85 -87.57 -81.8 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 110.276 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -120.94 -80.3 0.62 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.409 ' O ' ' C ' ' A' ' 87' ' ' GLU . 0.1 OUTLIER -130.27 43.21 3.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 86' ' ' ASP . 1.7 tp10 -37.47 -42.69 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.6 tm-20 -61.4 -52.98 62.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.291 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.416 ' HG2' ' O ' ' A' ' 94' ' ' SER . 1.8 tp-100 -91.5 25.13 2.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.232 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.414 ' O ' ' C ' ' A' ' 91' ' ' GLN . 51.2 tt0 -46.0 -23.27 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . 0.414 ' C ' ' O ' ' A' ' 90' ' ' GLN . 1.7 mm-40 -37.18 -70.78 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.528 ' HB3' ' HB2' ' A' ' 97' ' ' MET . . . -121.59 -82.15 0.65 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.9 mp -122.35 -99.82 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.416 ' O ' ' HG2' ' A' ' 89' ' ' GLN . 2.1 t -147.4 -76.76 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.986 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 30.9 t -91.77 -19.93 22.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -68.22 -45.38 73.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.152 . . . . 0.0 110.331 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.528 ' HB2' ' HB3' ' A' ' 92' ' ' ALA . 1.6 tmt? -56.69 136.89 54.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 103.68 -106.07 2.76 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.531 0.783 . . . . 0.0 110.956 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.479 0.18 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 2.9 m -42.5 -32.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -156.3 123.71 5.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.319 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 24.4 pt20 -61.72 -39.04 90.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 110.329 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.2 mm100 -40.38 -53.59 2.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.32 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.655 ' CZ3' HG21 ' B' ' 611' ' ' ILE . 54.9 p-90 -148.1 102.08 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 108.016 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 2.3 m-20 -72.84 141.91 47.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.474 ' C ' ' CD1' ' B' ' 608' ' ' PHE . 6.8 p90 -56.63 -23.28 40.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . 0.429 ' HB2' ' CE1' ' B' ' 608' ' ' PHE . . . -91.35 -6.64 52.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.698 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -99.61 -49.12 1.56 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.655 HG21 ' CZ3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -66.02 -30.46 50.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 109.322 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -68.41 -55.47 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.55 -16.68 59.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.138 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.723 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -52.01 -51.65 55.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.724 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.77 -52.07 63.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.85 -29.87 43.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.997 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.463 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -74.45 -37.41 63.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.924 ' O ' HG23 ' B' ' 622' ' ' VAL . 49.6 mm -62.49 -47.01 95.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -56.0 -65.75 0.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -52.46 -33.08 39.48 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.48 ' HB3' HG23 ' A' ' 31' ' ' VAL . 6.7 m120 -76.1 -32.62 59.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 0.759 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.924 HG23 ' O ' ' B' ' 618' ' ' ILE . 37.3 t -65.69 -55.49 19.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.7 p -58.46 -39.55 80.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.555 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 23.7 m -50.76 -48.16 59.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.044 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.507 HG13 HD12 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -70.83 -29.99 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.1 t-160 -60.13 -46.11 90.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.59 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 5.2 m -81.97 -48.03 11.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 110.046 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.739 ' HB3' HD13 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -43.03 -53.65 4.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.769 HD21 HE22 ' A' ' 64' ' ' GLN . 0.8 OUTLIER -51.52 -43.75 62.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.05 -26.21 66.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -75.02 -45.11 43.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.4 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.7 -37.21 52.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.49 1.118 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.678 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.7 tptt -52.55 -35.99 54.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 0.755 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.5 mt-30 -67.28 -31.93 72.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.291 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.62 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -81.51 -19.39 42.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.012 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -63.03 -52.57 62.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -30.43 66.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 32.0 mtmt -79.13 -22.9 44.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.62 HD12 ' HB3' ' B' ' 635' ' ' SER . 13.5 mt -102.53 -10.19 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.708 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.85 -40.88 10.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.777 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -55.96 -30.68 62.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.544 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -58.36 -22.33 53.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.898 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.2 m-90 -92.51 -16.42 25.8 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.73 -20.45 3.27 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . 167.9 -176.09 42.59 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.432 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 5.2 p -111.98 67.6 0.65 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 0.771 . . . . 0.0 110.018 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 173.92 -33.03 0.11 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.1 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -51.01 142.12 12.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.763 . . . . 0.0 110.024 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 11.0 tp10 -49.53 -35.44 20.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 0.0 110.311 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.5 -71.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.708 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.1 t80 -52.53 -34.59 50.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.026 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -56.8 -54.7 43.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.128 . . . . 0.0 110.297 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.432 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -56.43 -24.8 47.46 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.984 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.898 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.9 t -79.88 -40.5 20.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.483 0.754 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.515 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.2 OUTLIER -57.81 -50.46 73.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.432 ' NE2' ' HA2' ' B' ' 653' ' ' GLY . 5.7 pt20 -65.87 -44.72 84.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.409 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 44.0 mtmt -59.97 -26.7 66.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.564 1.165 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.678 ' CD1' ' HD2' ' B' ' 633' ' ' LYS . 41.1 t-105 -72.47 -54.26 9.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 108.022 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.04 ' O ' HG22 ' B' ' 663' ' ' THR . 0.5 OUTLIER -64.78 -39.17 93.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . . . . . . . . . . . -41.89 -85.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.25 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.519 ' CB ' ' HG2' ' A' ' 64' ' ' GLN . 39.0 p -52.21 -35.22 48.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 110.418 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.592 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -52.57 -83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.04 HG22 ' O ' ' B' ' 659' ' ' ASP . 1.2 t -43.92 -31.61 0.92 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.59 1.181 . . . . 0.0 110.435 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.7 tp10 -59.24 -48.62 80.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.679 HD21 HG12 ' A' ' 28' ' ' ILE . 4.2 tp -80.03 -30.61 39.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.32 98.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.7 p30 -74.31 -36.4 63.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.659 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -67.62 -43.75 79.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 109.266 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.939 HD21 HG21 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -63.14 -41.82 99.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -66.41 -53.72 32.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 110.32 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 48.1 t30 -61.32 -28.61 69.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.818 ' CD1' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.7 -46.09 48.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.74 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -72.09 -19.33 61.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.113 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.43 ' CD ' ' C ' ' B' ' 695' ' ' ALA . 8.1 mtt-85 -70.92 -31.16 67.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.329 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.664 HG21 ' CB ' ' A' ' 49' ' ' ALA . 32.6 m -106.26 -10.69 16.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.445 1.091 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.846 HG21 HG13 ' B' ' 618' ' ' ILE . 6.2 mt -95.66 -55.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.724 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 36.9 t -43.72 -29.59 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.711 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -65.39 -29.73 70.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.264 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.548 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -44.82 -26.99 0.46 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.418 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.25 -84.02 0.01 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.532 1.145 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -120.44 -13.08 8.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.711 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -52.26 -62.9 1.35 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 2.3 mmm -45.28 -23.25 0.17 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -90.58 -40.36 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.414 ' N ' ' O ' ' B' ' 682' ' ' ALA . 18.1 m -51.53 -82.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.01 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.47 HG23 ' N ' ' B' ' 687' ' ' GLU . 0.3 OUTLIER -171.58 168.56 6.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 110.382 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . 0.47 ' N ' HG23 ' B' ' 686' ' ' THR . 1.8 pt-20 -83.34 112.44 19.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 90.16 8.05 67.1 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.54 1.15 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 17.3 t-20 -60.85 -60.68 3.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 0.78 . . . . 0.0 109.24 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 27.1 m -80.22 130.33 36.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.64 ' O ' ' HB2' ' B' ' 695' ' ' ALA . 1.0 OUTLIER -140.74 -48.7 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 110.383 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -75.99 -68.02 1.61 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.47 1.106 . . . . 0.0 111.007 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 10.4 ptm -48.53 -42.02 31.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 110.964 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.41 ' CE2' ' HA ' ' B' ' 678' ' ' GLU . 3.0 m-85 -108.48 91.73 3.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . 0.64 ' HB2' ' O ' ' B' ' 691' ' ' THR . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.255 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -104.81 -45.54 4.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 18.7 mmt -73.09 71.76 1.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.986 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.403 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -100.04 -18.49 16.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 1.124 HG22 ' HB1' ' B' ' 641' ' ' ALA . 69.4 p -115.62 -7.26 12.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.374 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -41.93 145.46 0.34 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.499 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -62.01 -19.89 63.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.431 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -63.54 -46.64 85.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.438 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -75.64 -47.06 28.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 0.0 110.446 179.949 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.795 HD13 HG23 ' A' ' 75' ' ' ILE . 15.6 mt -55.77 -51.56 66.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.544 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -59.98 -28.32 67.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.431 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.23 -34.01 59.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.461 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 4.3 mt-10 -90.81 -56.44 3.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.563 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.17 -35.56 59.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.86 -44.48 81.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.96 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.461 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.8 p30 -76.52 -30.54 57.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 0.757 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.589 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.8 t80 -67.1 -52.78 37.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 111.053 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.29 -30.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 17' ' ' PHE . 0.1 OUTLIER -75.62 -41.07 55.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.337 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.614 HG23 HD23 ' B' ' 628' ' ' LEU . 16.6 mt -67.44 -45.49 85.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 1.015 ' HA ' HD11 ' A' ' 68' ' ' LEU . 3.3 t -61.65 -55.1 34.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.026 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.85 -46.46 92.36 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.465 ' OD2' HD21 ' B' ' 628' ' ' LEU . 43.8 t0 -62.98 -36.92 85.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 0.76 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.9 HD11 HD22 ' B' ' 629' ' ' LEU . 4.2 mt -59.33 -53.8 54.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.7 ttpp -61.68 -37.42 84.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.808 HG22 ' NE2' ' A' ' 27' ' ' GLN . 1.7 m -55.7 -56.52 19.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.549 1.156 . . . . 0.0 110.376 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.808 ' NE2' HG22 ' A' ' 26' ' ' THR . 7.3 mm-40 -55.5 -47.69 75.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.25 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.546 HD11 ' HG ' ' B' ' 665' ' ' LEU . 1.1 mt -52.43 -44.83 44.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -42.78 99.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.42 ' O ' ' HB ' ' A' ' 34' ' ' THR . 32.3 mm-40 -55.62 -50.67 69.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.301 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.877 HG21 HD21 ' B' ' 669' ' ' LEU . 19.8 t -62.02 -56.48 17.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.419 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 19.2 mt-10 -47.53 -40.85 19.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.298 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -55.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.51 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.05 -41.96 65.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.638 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -55.81 -17.96 7.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.43 -59.73 6.89 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -59.55 -33.98 72.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.638 HD23 ' HA ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -61.72 -71.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.644 ' NE2' HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -52.21 -21.36 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 110.35 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.529 ' O ' ' CD1' ' B' ' 606' ' ' TRP . . . -89.67 0.67 80.36 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 111.021 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.671 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER -148.61 113.7 5.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 0.0 110.338 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.671 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 58.6 m95 -166.92 174.79 8.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 107.999 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.539 ' O ' ' N ' ' A' ' 45' ' ' ALA . 0.1 OUTLIER -174.78 -63.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.7 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -65.51 51.62 0.14 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' A' ' 43' ' ' ARG . . . 60.66 -7.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 0.774 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.7 ' H ' ' C ' ' A' ' 44' ' ' GLY . . . -55.79 -21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.635 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -72.2 -66.51 2.07 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.534 1.146 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 40.3 p -51.25 -28.23 11.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 0.742 . . . . 0.0 110.403 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.753 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -75.3 -52.81 9.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.805 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -73.43 -58.04 3.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.607 ' N ' ' O ' ' A' ' 47' ' ' GLY . 1.1 tm0? -39.71 -51.86 2.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.287 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.4 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -62.71 -48.0 81.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.459 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.68 -27.96 66.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.16 . . . . 0.0 109.256 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.805 HG23 ' O ' ' A' ' 50' ' ' ALA . 59.9 t -74.2 -39.09 49.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.4 t -66.01 -53.17 40.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 -55.41 -49.84 71.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.256 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.538 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 1.2 t80 -62.9 -43.55 98.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 0.0 110.984 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.475 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 4.9 mm-40 -57.58 -58.99 5.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.27 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 4.5 mm-40 -55.44 -31.71 62.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.123 . . . . 0.0 110.308 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.65 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -77.56 -28.19 51.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.927 ' HB1' ' HZ2' ' A' ' 65' ' ' LYS . . . -56.46 -56.35 22.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.599 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.6 OUTLIER -51.77 -51.92 52.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -50.52 -37.49 39.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.531 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.07 -36.47 61.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.927 ' HZ2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.61 -33.1 70.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -68.38 -54.02 20.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.331 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.42 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 0.3 OUTLIER -69.46 -28.89 66.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.318 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 1.015 HD11 ' HA ' ' A' ' 21' ' ' SER . 7.1 tp -74.72 -38.73 62.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.343 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -76.64 -49.42 16.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.49 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 10.2 pt-20 -52.44 -46.49 66.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.546 ' O ' HD12 ' A' ' 75' ' ' ILE . 29.6 mt -64.37 -48.78 83.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.107 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.9 p -59.81 -25.09 64.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 2.3 m -92.35 -27.34 17.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 110.413 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.433 ' N ' ' O ' ' A' ' 70' ' ' GLU . 1.4 m-80 -50.99 -55.95 14.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 1.055 HG22 HG11 ' A' ' 80' ' ' VAL . 1.3 mp -59.49 -46.71 92.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -49.66 -40.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.5 mm100 -80.17 -14.88 58.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.358 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.18 -23.88 67.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.63 17.58 6.45 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 1.055 HG11 HG22 ' A' ' 75' ' ' ILE . 1.4 p -104.84 91.42 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 0.768 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -137.63 9.74 2.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.537 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 2.9 p90 -152.03 117.06 5.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.416 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 11.9 p -123.12 -41.65 2.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.995 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -77.98 -72.02 0.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.275 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.21 -82.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -138.43 -82.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -98.29 10.28 41.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 110.252 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.67 -30.89 0.4 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.8 tm0? -58.64 -63.26 1.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.331 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 8.8 tt0 -73.95 -8.91 57.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 -92.84 10.89 29.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -90.74 35.35 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.456 HD22 ' HA ' ' A' ' 93' ' ' LEU . 0.4 OUTLIER -110.19 60.67 0.6 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 32.6 t -115.34 -44.01 3.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.971 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -38.73 -66.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 110.014 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.87 -52.01 64.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.514 1.134 . . . . 0.0 110.318 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 13.8 ttt -81.07 88.62 5.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -173.33 -135.98 2.1 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.493 1.12 . . . . 0.0 111.032 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 74.7 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.525 0.779 . . . . 0.0 110.984 -179.999 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 11.4 mtm . . . . . 0 N--CA 1.454 -0.264 0 CA-C-O 120.546 0.213 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 2.4 t -68.33 -31.68 71.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 110.375 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -151.79 111.58 4.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 46.4 tt0 -57.54 -38.29 74.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -38.26 -51.3 1.48 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.324 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.701 ' CZ3' HG21 ' B' ' 611' ' ' ILE . 62.8 p-90 -149.07 102.51 3.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 108.0 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 62.3 m-20 -71.11 155.93 40.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -68.64 -48.05 65.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -67.81 -8.48 36.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.464 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -96.95 -60.28 0.97 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.701 HG21 ' CZ3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -59.95 -33.4 52.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 55.9 tt0 -64.12 -48.33 76.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -81.08 -17.17 50.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.495 ' O ' ' HB3' ' B' ' 617' ' ' ALA . . . -52.87 -52.39 57.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.653 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -53.82 -51.59 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.56 -29.55 26.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.021 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.08 -32.75 61.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.889 HG13 HG21 ' B' ' 676' ' ' ILE . 46.5 mm -68.65 -48.5 71.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -52.04 -65.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.296 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.95 -34.05 37.49 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.602 ' HB3' HG23 ' A' ' 31' ' ' VAL . 2.8 m120 -75.52 -31.59 60.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.775 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.801 HG22 HD22 ' B' ' 669' ' ' LEU . 25.6 t -66.85 -54.22 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 56.8 p -60.14 -37.87 81.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.435 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 68.4 m -51.77 -49.85 61.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 109.958 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.729 HG13 HD23 ' A' ' 24' ' ' LEU . 0.7 OUTLIER -69.19 -30.0 44.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.4 t-160 -58.51 -49.68 76.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.638 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -80.37 -46.33 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.614 HD23 HG23 ' A' ' 20' ' ' ILE . 3.1 mt -43.03 -55.15 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.338 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.9 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -51.62 -44.94 63.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -66.89 -26.95 67.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . 0.412 ' C ' HD13 ' A' ' 20' ' ' ILE . 2.6 mt-10 -74.71 -47.32 32.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.311 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.562 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -70.73 -35.88 66.67 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.634 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.6 tptt -56.66 -33.68 66.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 0.756 . . . . 0.0 109.34 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -68.99 -20.41 64.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.61 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -91.48 -34.74 14.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.025 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -43.18 -50.91 6.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.421 HG22 ' H ' ' B' ' 637' ' ' THR . 0.1 OUTLIER -65.76 -27.86 68.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.541 1.151 . . . . 0.0 110.416 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.506 ' N ' ' O ' ' B' ' 635' ' ' SER . 30.9 mtmt -80.72 -27.99 36.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.264 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.61 HD22 ' O ' ' B' ' 635' ' ' SER . 2.1 mm? -93.41 -11.79 31.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.626 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.25 -43.6 15.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 1.124 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -57.3 -31.09 65.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -58.92 -21.37 57.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.911 ' NE1' HG21 ' B' ' 654' ' ' VAL . 23.5 m-90 -95.6 4.96 52.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 108.03 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 102.74 8.96 41.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.443 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 136.98 178.28 15.7 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.585 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 83.3 p -104.78 -19.54 13.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 0.776 . . . . 0.0 110.01 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.2 21.38 42.59 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.98 133.67 52.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.981 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -50.85 -23.73 3.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -59.28 -70.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.626 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.5 t80 -50.9 -30.22 14.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 110.967 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.437 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 2.6 mt-30 -59.57 -56.59 20.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.468 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -54.67 -23.1 27.7 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.911 HG21 ' NE1' ' B' ' 643' ' ' TRP . 24.6 t -79.41 -42.54 23.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.508 0.77 . . . . 0.0 109.315 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.498 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -51.12 -55.05 19.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.621 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.9 pm0 -62.42 -36.59 82.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 110.292 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 21.1 mtmt -65.94 -28.55 69.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.759 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 47.7 t-105 -77.23 -56.28 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 107.996 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.044 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -63.66 -27.78 69.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.621 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.83 -90.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.442 HG23 ' H ' ' B' ' 661' ' ' THR . 44.9 p -50.67 -24.55 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.438 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.759 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.82 -83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.044 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.1 OUTLIER -45.77 -27.27 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 110.39 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.65 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 9.2 tp10 -62.94 -49.89 72.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.331 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.878 ' CD1' HD12 ' B' ' 669' ' ' LEU . 2.1 tm? -77.89 -26.7 49.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -69.62 -49.33 54.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.48 ' ND2' ' O ' ' B' ' 663' ' ' THR . 82.3 m-20 -63.44 -50.68 68.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.538 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -51.37 -42.76 61.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.878 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -62.04 -41.73 98.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.525 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.2 mt-30 -61.21 -50.77 71.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 39.3 t30 -72.67 -25.31 61.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.666 HD21 HG22 ' A' ' 54' ' ' VAL . 1.2 tm? -75.95 -41.4 51.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.664 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -83.01 -16.65 46.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.525 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.0 OUTLIER -70.63 -29.76 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.309 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.753 HG21 ' CB ' ' A' ' 49' ' ' ALA . 39.8 m -104.32 -8.12 19.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 110.38 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.889 HG21 HG13 ' B' ' 618' ' ' ILE . 7.2 mt -97.84 -52.9 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.653 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 13.1 t -43.6 -30.08 0.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 109.986 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.651 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 13.7 pt-20 -63.69 -31.93 73.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.301 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.621 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -40.95 -31.33 0.17 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -46.56 -83.16 0.03 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.447 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.4 mm-40 -120.81 -39.92 2.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.752 . . . . 0.0 110.297 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.957 ' HB1' HG21 ' B' ' 690' ' ' VAL . . . -43.25 -66.38 0.38 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -40.28 -26.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 111.003 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.73 -45.06 9.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.44 ' N ' ' O ' ' B' ' 682' ' ' ALA . 15.0 m -52.59 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.983 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.1 m -167.89 157.24 9.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.362 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 13.9 tp10 -94.29 120.46 34.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 110.269 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 105.05 -9.95 47.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.528 1.143 . . . . 0.0 110.976 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -102.12 -32.95 9.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.957 HG21 ' HB1' ' B' ' 682' ' ' ALA . 20.9 m -88.24 103.84 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 15.4 m -139.07 -50.92 0.53 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.407 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -44.43 -41.86 6.9 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.16 -70.7 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 0.758 . . . . 0.0 110.977 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 5.3 p90 -117.97 138.24 52.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . 0.404 ' HB2' ' NE ' ' B' ' 674' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -122.42 -62.19 1.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -132.49 101.67 5.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.605 ' O ' HG21 ' A' ' 9' ' ' THR . 0.0 OUTLIER -97.33 -2.13 43.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.456 ' O ' ' C ' ' A' ' 6' ' ' ASP . 5.0 t -72.46 -1.79 17.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.387 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.456 ' C ' ' O ' ' A' ' 5' ' ' THR . 23.0 m-20 -35.99 132.36 0.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.323 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.76 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -61.98 -25.91 67.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.79 84.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.605 HG21 ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -76.18 -41.35 49.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.397 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.792 HD13 HG23 ' A' ' 75' ' ' ILE . 12.3 mt -58.59 -55.93 28.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.588 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.19 -30.49 64.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -64.62 -35.37 80.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.54 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.1 mp0 -99.14 -36.15 9.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.506 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.97 -49.14 77.29 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.09 -31.19 8.1 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.504 1.127 . . . . 0.0 110.992 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -85.65 -26.76 25.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.535 0.785 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.76 ' HA ' HD12 ' A' ' 20' ' ' ILE . 80.9 t80 -74.62 -55.85 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.965 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -37.5 -38.49 0.25 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.132 . . . . 0.0 110.309 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -66.01 -46.51 77.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.284 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.76 HD12 ' HA ' ' A' ' 17' ' ' PHE . 18.1 mt -58.88 -46.33 91.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.252 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' ' CG ' ' A' ' 25' ' ' LYS . 17.0 p -57.83 -55.29 36.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.57 -60.22 8.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.754 ' HB3' HD21 ' B' ' 628' ' ' LEU . 20.8 t0 -50.57 -50.79 52.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 0.778 . . . . 0.0 109.286 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.757 HD13 ' HB3' ' B' ' 628' ' ' LEU . 11.4 tp -50.17 -38.33 39.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.471 ' HD3' HD23 ' A' ' 68' ' ' LEU . 1.2 mmmm -72.15 -46.44 56.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -52.32 -39.97 61.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 110.401 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 36.3 mm-40 -71.18 -48.48 51.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.949 HG21 ' HE2' ' A' ' 65' ' ' LYS . 78.2 mt -53.85 -46.93 64.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -62.69 -41.8 99.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -55.08 -42.6 73.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.304 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.943 HG21 HD21 ' B' ' 669' ' ' LEU . 24.7 t -69.15 -55.1 16.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.4 ' OE1' ' OE1' ' A' ' 58' ' ' GLN . 1.8 mt-10 -45.87 -41.65 11.54 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.28 -55.26 5.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.979 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.451 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -53.1 -47.2 68.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.832 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.41 -34.38 47.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -48.03 -42.97 24.05 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -71.97 -20.87 61.67 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 0.769 . . . . 0.0 110.042 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.693 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -82.49 -61.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.832 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.05 -27.49 13.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 110.297 -179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -88.13 -2.44 80.55 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.546 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.8 OUTLIER -136.94 99.82 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 0.799 . . . . 0.0 110.291 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 62.4 m95 -161.92 163.14 29.29 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -100.37 -46.58 5.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -175.3 -81.61 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.473 1.108 . . . . 0.0 111.018 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -51.7 -65.67 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 0.747 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -50.11 -28.43 7.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.547 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -65.11 -68.55 1.62 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.544 1.152 . . . . 0.0 110.972 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 44.8 p -58.61 -33.88 70.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 110.408 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.814 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -63.5 -53.76 46.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.722 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -70.14 -53.34 17.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.53 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 0.9 OUTLIER -46.66 -55.67 7.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.337 179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.488 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -59.99 -22.55 62.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 50' ' ' ALA . . . -78.99 -56.19 4.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.722 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -61.78 -39.78 84.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.353 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.538 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.51 -51.78 68.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.538 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 1.1 mtt-85 -63.5 -42.9 98.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.632 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -64.64 -37.41 87.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.41 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 2.8 mm-40 -61.43 -52.13 65.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.424 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 mm-40 -59.97 -29.69 68.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.312 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.468 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -80.07 -28.92 39.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.544 1.153 . . . . 0.0 109.341 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.52 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -55.46 -43.88 75.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.456 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 4.5 m-80 -60.34 -57.47 12.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.424 ' CE ' ' HA ' ' A' ' 60' ' ' ALA . 4.7 mtmt -48.14 -38.61 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.689 ' NE2' HD21 ' B' ' 629' ' ' LEU . 0.3 OUTLIER -74.57 -34.7 62.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.949 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -66.57 -30.49 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.423 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 3.4 tp60 -76.81 -54.24 6.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.473 ' HG3' ' N ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -54.46 -29.94 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.526 HD13 ' OE1' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.04 -57.88 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.531 ' O ' ' N ' ' A' ' 73' ' ' THR . 5.2 t0 -63.77 -51.84 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.517 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.8 pt-20 -45.89 -47.33 16.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.718 ' O ' HD12 ' A' ' 75' ' ' ILE . 15.6 mt -74.95 -53.61 16.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.402 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 7.4 p -53.85 -23.53 12.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.004 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.531 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -92.69 -31.67 15.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.38 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.4 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.6 m-80 -49.45 -54.8 15.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.247 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.792 HG23 HD13 ' A' ' 10' ' ' LEU . 2.2 mp -59.34 -45.0 93.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.2 mmp_? -52.75 -39.71 62.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 110.324 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.0 mm100 -78.28 -18.05 55.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.295 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.81 -23.85 67.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.13 18.43 6.78 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.026 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.76 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.7 t -90.06 90.93 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 5.2 pt20 -142.28 10.81 1.92 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 11.3 p90 -155.62 87.78 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 111.016 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.496 ' CB ' ' HB3' ' A' ' 11' ' ' ALA . 6.1 t -143.58 -55.36 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.983 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.46 ' O ' ' CG ' ' A' ' 84' ' ' ARG . 15.2 ttm105 -87.58 17.74 4.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -75.61 57.06 0.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 11.6 t0 -97.41 41.58 1.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -86.92 10.38 16.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 110.308 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -56.77 -18.47 12.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -94.14 18.2 11.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -13.48 40.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 110.305 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -87.79 -14.36 39.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -122.09 31.59 6.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -107.7 58.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 63.8 p -113.88 -46.64 3.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 31.7 t -61.7 -16.45 49.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.013 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -83.96 -63.05 1.42 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.66 142.1 44.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 176.37 -70.22 0.08 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 0.0 111.002 179.987 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . 0.403 ' C ' ' N ' ' B' ' 603' ' ' GLU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.497 0.189 . . . . 0.0 110.99 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.0 m -40.7 -29.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 110.41 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . 0.465 ' N ' ' CD ' ' B' ' 603' ' ' GLU . 0.0 OUTLIER -169.66 125.77 0.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.261 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.7 -40.2 94.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -41.04 -44.53 2.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.564 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 26.0 p-90 -162.71 92.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 107.985 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -58.48 114.55 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.424 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.8 OUTLIER -59.19 -41.66 89.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.965 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -76.05 -1.49 26.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -93.85 -61.58 1.1 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 110.967 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.524 HG12 ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -69.1 -21.39 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.56 0.8 . . . . 0.0 109.29 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.0 tt0 -64.64 -52.38 57.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.318 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.14 -16.21 41.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.469 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -46.24 -52.51 12.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.82 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.51 -49.2 75.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.1 -29.89 46.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.992 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.451 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -75.23 -39.94 59.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.93 HG13 HG21 ' B' ' 676' ' ' ILE . 32.3 mm -61.59 -45.32 98.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -56.58 -62.6 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.48 -34.94 60.42 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.536 1.147 . . . . 0.0 110.985 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.657 ' HB3' HG23 ' A' ' 31' ' ' VAL . 10.5 m120 -74.43 -33.29 62.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 0.783 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.87 HG23 ' O ' ' B' ' 618' ' ' ILE . 23.0 t -65.4 -54.95 22.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 76.3 p -59.21 -37.99 78.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.409 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.523 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.4 OUTLIER -51.93 -47.97 64.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 110.006 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.592 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -71.78 -30.29 37.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.312 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 12.4 t-160 -60.22 -46.88 88.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.572 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 16.0 m -81.11 -46.93 14.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.757 ' HB3' HD13 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -43.53 -54.55 4.81 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.689 HD21 ' NE2' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -51.74 -44.96 63.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 8.6 t70 -65.84 -29.61 70.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -72.83 -50.67 22.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.524 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -67.01 -36.86 91.55 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.125 . . . . 0.0 110.997 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.4 tptt -55.37 -34.68 64.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 0.769 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.501 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 6.4 mm-40 -66.35 -25.56 66.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.775 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -86.05 -33.97 20.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.04 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.6 OUTLIER -44.91 -51.65 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -62.48 -29.05 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.54 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 6.9 mttp -76.99 -40.28 47.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.775 HD22 ' O ' ' B' ' 635' ' ' SER . 1.7 mm? -82.41 -10.5 59.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.593 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -44.67 -45.15 9.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.525 ' HA ' ' HA2' ' B' ' 645' ' ' GLY . . . -58.84 -32.4 69.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 0.0 109.291 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -52.23 -21.64 3.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.942 ' NE1' HG21 ' B' ' 654' ' ' VAL . 27.2 m-90 -101.13 -26.32 13.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 108.004 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 179.53 -71.15 0.07 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.525 ' HA2' ' HA ' ' B' ' 641' ' ' ALA . . . 172.84 52.29 0.05 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.593 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 78.4 p 55.09 165.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 0.762 . . . . 0.0 109.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 50.55 19.45 3.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 26.9 p -103.27 138.3 40.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 109.962 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 5.5 pt-20 -48.22 -43.01 31.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.276 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.3 -62.5 1.67 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.57 ' CD1' ' HA ' ' B' ' 640' ' ' ALA . 6.0 t80 -57.56 -30.77 65.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -60.95 -53.1 61.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 110.286 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.9 -24.4 49.55 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.486 1.116 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.942 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.3 t -80.09 -44.36 22.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.452 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -53.29 -46.48 69.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.69 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.45 -35.93 81.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.348 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 18.9 mtpt -68.48 -28.41 67.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.331 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.833 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 18.3 t-105 -75.86 -55.35 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 107.987 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.013 ' O ' HG22 ' B' ' 663' ' ' THR . 0.1 OUTLIER -66.37 -28.54 68.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.59 -89.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.447 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 44.8 p -49.93 -24.17 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.833 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.04 -83.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.013 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.25 -25.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.426 179.933 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.484 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 5.2 tp10 -65.46 -49.12 70.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 0.0 110.308 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.949 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.42 -25.14 42.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -71.39 -49.42 42.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.516 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -65.06 -39.46 93.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.359 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.632 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.97 -38.56 89.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.943 HD21 HG21 ' A' ' 31' ' ' VAL . 1.4 mt -67.32 -46.79 72.46 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -59.02 -53.27 60.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.287 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -59.65 -27.25 66.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.848 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.7 OUTLIER -73.67 -56.56 4.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.633 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -63.45 -17.21 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -71.13 -35.43 71.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.287 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.814 HG21 ' HB3' ' A' ' 49' ' ' ALA . 61.0 m -106.45 -9.18 16.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.382 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.93 HG21 HG13 ' B' ' 618' ' ' ILE . 4.5 mt -95.96 -53.73 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.82 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 22.9 t -45.5 -30.52 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.991 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.689 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -62.1 -24.04 66.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.555 1.159 . . . . 0.0 110.345 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.575 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -46.07 -25.54 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.423 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -53.86 -83.47 0.04 OUTLIER Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.531 1.144 . . . . 0.0 110.993 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.602 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.3 mt-30 -118.95 -39.11 2.97 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 0.733 . . . . 0.0 110.292 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.733 ' C ' HG12 ' B' ' 690' ' ' VAL . . . -39.09 -67.94 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.135 . . . . 0.0 109.331 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 2.7 tmm? -40.97 -33.85 0.35 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 111.024 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.602 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -72.19 -45.0 62.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.487 ' N ' ' O ' ' B' ' 682' ' ' ALA . 64.8 m -38.08 -82.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 m -170.76 146.2 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.399 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -64.41 124.43 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.99 -13.3 61.64 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.515 1.134 . . . . 0.0 111.049 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.7 m120 -105.48 7.08 32.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 0.769 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.733 HG12 ' C ' ' B' ' 682' ' ' ALA . 0.5 OUTLIER -76.67 126.86 37.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.675 ' O ' ' CD2' ' B' ' 694' ' ' PHE . 22.4 m -92.17 16.82 10.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.353 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . 0.494 ' HA2' ' CE2' ' B' ' 694' ' ' PHE . . . -37.18 -28.73 0.03 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.488 1.117 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.504 ' N ' ' O ' ' B' ' 691' ' ' THR . 2.3 mtt -82.08 33.03 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 0.738 . . . . 0.0 111.007 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.675 ' CD2' ' O ' ' B' ' 691' ' ' THR . 0.5 OUTLIER -91.77 165.09 13.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.298 -179.99 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -108.34 -61.94 1.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.272 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.13 169.5 13.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 111.012 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.59 -67.22 0.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.261 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.722 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.6 OUTLIER -115.58 -77.47 0.57 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.153 . . . . 0.0 110.435 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.541 ' N ' ' OG1' ' A' ' 5' ' ' THR . 1.3 m-20 161.02 131.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.507 ' O ' HG13 ' A' ' 80' ' ' VAL . . . -68.8 -46.84 67.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 12' ' ' GLN . . . -56.44 -48.54 76.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.608 1.192 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.522 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.5 OUTLIER -59.18 -55.48 34.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 110.396 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.769 HD22 ' HB2' ' B' ' 642' ' ' ALA . 37.2 mt -59.67 -38.23 80.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.607 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -71.41 -28.24 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -74.4 -31.47 62.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.343 179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' A' ' 16' ' ' ASN . 5.3 mt-10 -94.96 -49.96 5.32 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.797 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.19 -26.58 17.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -67.08 -49.8 50.86 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.524 1.14 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.48 ' ND2' ' HA ' ' A' ' 13' ' ' GLU . 8.5 p30 -66.55 -26.54 67.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 0.75 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.669 ' HA ' HD12 ' A' ' 20' ' ' ILE . 90.8 t80 -73.24 -55.08 6.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -38.63 -33.92 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.45 -42.7 64.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.669 HD12 ' HA ' ' A' ' 17' ' ' PHE . 28.0 mt -61.87 -47.47 93.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 36.3 t -59.9 -43.92 94.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 110.034 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.74 -60.32 7.09 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.734 ' HB3' HD21 ' B' ' 628' ' ' LEU . 44.0 t0 -52.61 -48.51 66.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 0.794 . . . . 0.0 109.33 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 1.036 HD23 HD11 ' A' ' 68' ' ' LEU . 11.2 tp -51.84 -50.87 60.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.469 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -61.94 -43.12 99.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.325 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.449 HG22 HE21 ' A' ' 27' ' ' GLN . 1.2 m -52.69 -52.52 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.361 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.449 HE21 HG22 ' A' ' 26' ' ' THR . 22.6 mm-40 -61.45 -43.03 99.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.564 HG12 HD21 ' B' ' 665' ' ' LEU . 64.5 mt -57.12 -37.83 57.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -68.52 -39.91 81.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.435 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 40.9 mm-40 -54.9 -47.68 74.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.421 1.076 . . . . 0.0 110.268 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.9 HG21 HD21 ' B' ' 669' ' ' LEU . 48.4 t -64.76 -54.25 32.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.426 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 26.6 mt-10 -46.93 -38.88 11.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 110.33 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -53.54 6.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.019 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.438 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.1 m -52.42 -46.8 66.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 110.412 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.765 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.81 -29.97 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.61 -48.25 22.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.2 m -66.46 -34.1 77.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 0.756 . . . . 0.0 110.012 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.588 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.1 mm? -65.28 -65.4 0.68 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.765 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.64 -24.47 8.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.37 1.64 82.36 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.536 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -143.09 100.09 3.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 110.276 180.0 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.548 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 61.6 m95 -159.85 148.25 17.28 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.4 mtt180 -102.7 -49.29 3.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.502 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . -176.03 145.45 7.59 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 71.41 -65.82 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 0.76 . . . . 0.0 109.307 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.49 ' HB2' ' CE2' ' B' ' 694' ' ' PHE . . . -51.47 -35.39 39.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -62.54 -67.48 2.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.515 1.134 . . . . 0.0 111.033 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.5 p -56.87 -29.98 63.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.429 0.723 . . . . 0.0 110.425 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.773 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -70.2 -51.63 29.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.738 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -69.64 -52.91 21.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.522 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 1.8 tm0? -46.68 -56.44 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.343 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.517 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -59.15 -23.58 62.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.14 . . . . 0.0 109.269 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.579 ' HB3' ' O ' ' A' ' 50' ' ' ALA . . . -78.36 -58.12 3.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.738 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -59.33 -40.01 80.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.543 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.3 OUTLIER -59.94 -51.75 69.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.543 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.2 OUTLIER -61.8 -43.51 98.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.321 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.571 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -65.68 -39.23 91.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.969 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.521 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.5 mm-40 -57.99 -59.08 5.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.292 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.422 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 44.4 mm-40 -54.04 -33.35 57.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.307 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.538 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.96 -28.91 43.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.81 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.5 -48.67 76.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.527 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.7 OUTLIER -61.99 -48.85 78.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.362 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.505 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.1 OUTLIER -50.01 -36.53 28.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.709 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.22 -43.74 55.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.238 -179.946 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.81 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.87 -37.75 74.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.404 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 6.8 tp60 -66.62 -54.34 24.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.273 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.426 ' O ' ' HG2' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -62.63 -25.28 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 1.036 HD11 HD23 ' A' ' 24' ' ' LEU . 12.3 mt -70.88 -54.14 12.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.474 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -66.75 -51.54 54.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.7 pt-20 -46.62 -46.48 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.589 HG23 ' CH2' ' B' ' 643' ' ' TRP . 78.3 mt -71.93 -45.03 66.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 4.8 p -60.54 -25.31 66.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.474 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.23 -29.2 17.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.391 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.462 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.2 m-80 -52.77 -26.97 15.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.797 HG21 ' HB2' ' A' ' 14' ' ' ALA . 7.7 mm -72.9 -45.84 54.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.418 ' N ' ' CD ' ' A' ' 76' ' ' ARG . 1.2 mpt_? -56.02 -38.75 70.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.318 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -76.4 -21.58 55.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.555 ' HB2' ' HB1' ' B' ' 642' ' ' ALA . . . -64.15 -19.93 65.64 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 109.85 18.36 8.95 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.565 HG21 ' CB ' ' A' ' 10' ' ' LEU . 2.6 t -97.46 91.15 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.51 0.77 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.0 10.49 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.436 1.085 . . . . 0.0 110.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.553 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.7 p90 -151.94 88.83 1.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.607 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -142.8 -53.59 0.4 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -88.0 18.1 4.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 110.31 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -72.06 57.15 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -119.56 41.29 3.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.2 mt-10 -74.25 -2.17 23.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -48.19 -41.65 27.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.304 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 28.8 mt-30 -95.21 21.01 8.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.317 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 93' ' ' LEU . 0.1 OUTLIER -46.65 -37.81 8.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -50.48 -20.56 1.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.367 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -91.46 35.36 0.94 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.964 ' O ' HD22 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -71.29 55.08 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.9 m -91.65 10.29 28.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.969 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 32.8 t -71.38 -47.53 55.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.999 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 24.8 tt0 -74.54 -49.95 19.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.286 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 1.8 tmm? -56.74 107.83 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 111.033 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -149.48 -163.89 11.32 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.543 1.152 . . . . 0.0 110.964 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.524 0.779 . . . . 0.0 111.005 -179.981 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.51 0.195 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 40.8 m -39.15 -39.59 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.437 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -154.04 112.41 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.128 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.17 -32.93 62.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.326 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -51.62 -43.3 62.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.66 ' CE3' HG21 ' B' ' 611' ' ' ILE . 53.4 p-90 -158.35 89.23 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 107.984 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 65.3 m-20 -53.98 122.16 9.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.466 ' HA ' HG22 ' B' ' 611' ' ' ILE . 1.7 t80 -67.82 -45.09 75.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 111.044 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -61.67 -14.66 33.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.497 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -95.63 -63.52 0.97 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.507 1.129 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.66 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -56.24 -21.75 12.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 0.782 . . . . 0.0 109.269 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.43 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 25.6 tt0 -70.8 -57.91 4.16 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -78.92 -17.23 55.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.497 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -45.73 -49.67 14.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.6 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.52 -51.1 70.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -30.65 36.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.97 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.13 -39.65 65.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.854 ' O ' HG23 ' B' ' 622' ' ' VAL . 23.9 mm -59.71 -44.52 93.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -56.48 -57.95 10.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.314 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -57.67 -37.96 85.77 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.507 1.129 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.661 ' HB3' HG23 ' A' ' 31' ' ' VAL . 24.1 m120 -71.99 -33.61 68.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 0.76 . . . . 0.0 109.314 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.854 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.7 t -64.25 -53.64 40.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 65.9 p -61.59 -38.25 86.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.448 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 0.4 OUTLIER -50.59 -48.31 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.95 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.549 HG13 HD12 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -70.36 -29.79 40.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.1 t-160 -60.76 -46.82 88.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.596 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.2 m -81.27 -47.88 12.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.965 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.911 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.6 mt -43.13 -54.33 4.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.618 HD11 ' HB2' ' B' ' 662' ' ' ALA . 0.8 OUTLIER -53.0 -45.49 67.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.98 -26.28 68.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -75.6 -49.8 17.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.501 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -68.4 -35.83 82.84 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.473 1.108 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.645 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 7.8 tptt -56.51 -32.41 65.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -70.77 -22.79 62.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.699 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.4 OUTLIER -90.7 -30.21 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.964 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -48.82 -51.36 29.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -21.74 65.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.413 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 33.2 mtmt -84.57 -29.26 26.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.699 HD22 ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.27 -14.92 24.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.757 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.83 -36.89 7.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.722 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -61.72 -28.99 69.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.769 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -61.38 -40.26 93.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.938 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.0 m-90 -70.24 -26.99 64.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 108.007 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 118.66 60.9 0.28 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 96.21 151.1 27.77 Favored Glycine 0 CA--C 1.53 1.019 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.476 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 6.2 p -89.95 -16.77 29.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.518 0.775 . . . . 0.0 109.96 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -98.68 19.52 54.04 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -103.15 139.62 38.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 0.764 . . . . 0.0 110.006 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.05 -32.41 46.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.89 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.757 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 6.8 t80 -50.26 -35.27 26.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -56.55 -54.13 49.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -56.68 -23.58 44.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.448 1.093 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.938 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.2 t -80.19 -46.66 21.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 0.774 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.504 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.3 OUTLIER -49.58 -41.24 41.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 110.306 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.754 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -70.02 -35.6 74.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.266 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -69.47 -31.64 70.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.656 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 32.1 t-105 -72.81 -54.36 9.05 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.046 ' O ' HG22 ' B' ' 663' ' ' THR . 0.8 OUTLIER -67.97 -27.87 66.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.963 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.754 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.94 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.505 HG22 ' HG2' ' A' ' 63' ' ' LYS . 49.4 p -49.45 -31.04 9.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.656 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.93 -84.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.046 HG22 ' O ' ' B' ' 659' ' ' ASP . 1.4 t -43.54 -33.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.406 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.538 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 9.3 tp10 -57.18 -48.87 77.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.112 . . . . 0.0 110.302 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.752 HD13 ' HA ' ' A' ' 61' ' ' ALA . 3.9 tp -78.8 -29.61 44.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -62.57 -40.01 95.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.494 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 4.9 p30 -76.39 -36.22 58.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.571 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -67.48 -44.39 78.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.9 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -62.13 -45.91 91.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -61.14 -53.84 51.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 3.2 t30 -59.98 -29.88 68.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.776 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -73.48 -42.32 62.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.291 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.667 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -77.14 -16.91 58.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 8.6 mtt180 -72.92 -31.12 64.42 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.319 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.773 HG21 ' HB3' ' A' ' 49' ' ' ALA . 99.7 m -105.94 -8.71 17.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.378 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.81 HG21 HG13 ' B' ' 618' ' ' ILE . 17.5 mt -98.52 -54.05 7.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.6 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 45.2 t -44.66 -29.79 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.577 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 15.9 pt-20 -61.29 -26.93 68.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.465 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.13 -28.43 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.414 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.92 -84.3 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.537 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.0 tt0 -120.53 -36.93 3.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 0.0 110.292 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.577 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -37.45 -74.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.416 ' O ' ' SD ' ' B' ' 683' ' ' MET . 2.4 tmm? -36.91 -32.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 111.045 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.537 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -80.42 -49.66 11.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 10.5 m -37.67 -90.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -157.22 127.96 6.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.13 . . . . 0.0 110.429 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -39.94 113.52 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.255 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.55 27.8 12.44 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 110.976 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 58.1 t30 -54.67 -46.83 74.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 0.762 . . . . 0.0 109.284 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -96.69 157.55 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 14.8 t -115.49 -14.35 11.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 110.394 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -96.79 -47.17 2.33 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 111.001 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 26.7 mtt -73.78 -57.01 4.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 0.756 . . . . 0.0 110.989 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.49 ' CE2' ' HB2' ' A' ' 46' ' ' ALA . 13.9 m-85 -60.62 95.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 111.0 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.324 179.989 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -92.53 -56.74 2.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -125.63 59.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.083 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.477 ' CG ' HG22 ' A' ' 5' ' ' THR . 46.6 pttt -90.4 -43.85 10.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.435 1.084 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.845 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.0 OUTLIER -119.31 -5.74 10.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 110.38 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 5' ' ' THR . 2.2 m-20 -39.46 130.04 1.8 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.341 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.436 ' O ' ' CB ' ' A' ' 11' ' ' ALA . . . -46.77 -27.06 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.57 -47.42 69.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.468 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.8 OUTLIER -70.34 -49.42 49.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.395 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.764 HD22 ' HB2' ' B' ' 642' ' ' ALA . 77.5 mt -57.37 -40.61 78.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.436 ' CB ' ' O ' ' A' ' 7' ' ' ALA . . . -68.95 -30.96 69.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 tm0? -74.77 -30.06 61.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.465 ' OE1' ' NZ ' ' B' ' 638' ' ' LYS . 8.7 mm-40 -92.9 -46.8 7.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.294 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.641 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -53.77 -48.96 69.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.26 -31.99 50.62 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 111.032 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -82.79 -26.94 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.576 ' O ' ' N ' ' A' ' 20' ' ' ILE . 93.1 t80 -72.96 -55.2 6.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -39.0 -35.22 0.19 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.96 -42.1 81.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.27 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.576 ' N ' ' O ' ' A' ' 17' ' ' PHE . 29.3 mt -65.7 -46.29 89.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 33.3 p -59.73 -50.82 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.033 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.56 -56.95 21.48 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.554 ' CB ' HD21 ' B' ' 628' ' ' LEU . 8.9 m-20 -52.97 -50.27 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.276 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.883 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.7 tp -52.14 -38.44 57.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.412 ' HA ' ' HZ1' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -73.5 -35.07 65.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.499 HG22 HE22 ' A' ' 27' ' ' GLN . 1.3 m -60.45 -44.08 96.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.552 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -69.04 -49.59 56.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.283 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 36.2 mt -52.44 -49.45 43.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.93 -41.73 92.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.572 1.17 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 29.8 mt-30 -56.36 -42.31 77.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 110.311 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.889 HG21 HD21 ' B' ' 669' ' ' LEU . 28.7 t -67.94 -55.35 17.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -46.26 -37.19 6.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 3.6 t -80.82 -54.51 5.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.496 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -53.19 -42.96 66.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 110.406 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.751 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.03 -26.22 10.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -51.97 -53.5 29.96 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.499 1.125 . . . . 0.0 111.009 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.632 ' HA ' ' CH2' ' B' ' 606' ' ' TRP . 16.9 m -60.4 -27.01 67.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 0.0 110.016 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.61 HD13 ' CG1' ' B' ' 611' ' ' ILE . 0.4 OUTLIER -74.37 -68.73 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.751 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.67 -17.1 1.95 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 110.304 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.84 2.97 87.84 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.507 1.13 . . . . 0.0 111.013 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.878 ' NE2' HD13 ' B' ' 611' ' ' ILE . 20.7 tt0 -158.74 116.12 2.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 0.765 . . . . 0.0 110.267 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.594 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 45.8 m95 -164.61 172.07 13.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 1.151 . . . . 0.0 107.979 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.653 ' O ' ' C ' ' A' ' 44' ' ' GLY . 9.7 mmt85 -138.82 106.73 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.753 ' O ' ' HB2' ' A' ' 45' ' ' ALA . . . 4.87 81.24 0.01 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.507 1.129 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.753 ' HB2' ' O ' ' A' ' 44' ' ' GLY . . . 157.02 -89.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 0.798 . . . . 0.0 109.34 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -53.16 -25.36 13.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.153 . . . . 0.0 109.34 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -63.09 -68.46 1.65 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.475 1.11 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.444 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 67.5 p -52.26 -29.04 21.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.768 . . . . 0.0 110.385 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.788 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -71.01 -49.89 40.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.722 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.57 -59.81 2.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.56 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.1 OUTLIER -40.77 -37.7 0.8 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.475 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -76.2 -45.46 33.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -54.46 -59.52 4.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.722 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -57.03 -39.62 67.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.6 t -56.85 -52.28 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -50.68 65.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.289 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.705 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.2 OUTLIER -55.26 -36.11 65.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.476 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.4 mm-40 -60.53 -57.55 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.509 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 5.0 mm-40 -55.75 -26.63 46.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 110.325 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.463 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.98 -28.28 29.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 109.351 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.44 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.07 -59.92 4.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.249 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.704 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.17 -45.52 61.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 5.2 mmmt -51.57 -39.27 57.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 0.0 109.335 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.434 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.3 mt-30 -74.09 -40.51 62.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.427 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -56.68 -43.09 80.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -66.28 -54.72 21.53 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.277 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.598 ' OE2' HD11 ' A' ' 71' ' ' ILE . 2.5 mm-40 -56.8 -29.08 62.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.66 HD21 HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -70.99 -56.63 5.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' THR . 2.6 t0 -63.51 -52.78 59.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.086 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -47.76 -47.86 30.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.325 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.598 HD11 ' OE2' ' A' ' 67' ' ' GLU . 77.7 mt -70.22 -43.85 78.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.81 -27.03 67.74 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 109.958 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.91 -31.33 15.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.431 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.7 m-80 -51.26 -34.29 32.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.799 HG22 ' CG1' ' A' ' 80' ' ' VAL . 13.0 mm -63.39 -51.95 64.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.427 ' HB3' ' CG ' ' A' ' 81' ' ' GLN . 4.0 mtm180 -52.87 -26.15 13.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.0 mm-40 -81.96 -23.84 35.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.274 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.663 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -66.52 -20.32 66.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.3 12.49 10.78 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.799 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -107.11 94.63 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.427 ' CG ' ' HB3' ' A' ' 76' ' ' ARG . 1.4 mt-30 -142.5 9.71 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.233 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 16.7 p90 -140.29 100.74 3.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 111.012 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 43.1 p -133.31 -50.95 0.87 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.011 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 87' ' ' GLU . 47.0 mtt180 -87.7 15.07 7.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -46.48 -32.78 3.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -97.4 40.63 1.15 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.238 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 84' ' ' ARG . 2.2 tt0 -47.54 -24.06 0.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -51.54 -25.44 6.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 110.283 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -82.44 -25.91 33.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.566 ' O ' HD23 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -80.62 -43.78 19.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 3.8 tm0? -70.44 -8.78 53.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -96.1 32.64 1.88 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.566 HD23 ' O ' ' A' ' 90' ' ' GLN . 0.7 OUTLIER -76.07 63.87 1.86 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.318 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.33 1.87 30.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.034 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 2.5 t -94.33 -55.24 3.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 5.8 tm0? -68.06 -56.07 10.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -45.44 126.37 6.5 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 169.39 -131.12 2.2 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.523 0.202 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 3.2 t -53.47 -40.3 65.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.375 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -150.37 112.28 4.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.318 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . 0.463 ' O ' ' N ' ' B' ' 606' ' ' TRP . 5.7 pt20 -84.17 5.68 25.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.281 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . 0.408 ' C ' ' O ' ' B' ' 604' ' ' GLN . 22.7 pt20 -38.04 -30.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.632 ' CH2' ' HA ' ' A' ' 37' ' ' SER . 0.0 OUTLIER -165.89 85.87 0.35 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 107.992 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -43.27 97.7 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.514 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 14.5 p90 -54.11 -20.61 6.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 110.983 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -64.87 -11.54 38.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -100.21 -64.74 0.81 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.985 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.878 HD13 ' NE2' ' A' ' 41' ' ' GLN . 1.0 OUTLIER -55.72 -26.59 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.493 0.761 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.514 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.7 tt0 -57.83 -33.39 68.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.232 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.06 -24.33 30.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.352 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -54.07 -51.13 65.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.343 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.588 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.83 -49.74 75.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.48 -30.08 39.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 110.005 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.496 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.21 -40.05 62.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.868 ' O ' HG23 ' B' ' 622' ' ' VAL . 17.9 mm -60.05 -43.95 93.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.3 mm-40 -54.92 -58.36 7.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.42 -40.69 94.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.475 1.109 . . . . 0.0 110.952 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.623 ' HB3' HG23 ' A' ' 31' ' ' VAL . 15.9 m120 -67.87 -35.98 79.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 0.782 . . . . 0.0 109.273 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.868 HG23 ' O ' ' B' ' 618' ' ' ILE . 27.8 t -60.72 -53.88 42.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.338 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 66.9 p -61.47 -37.73 84.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.418 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.486 ' HB3' ' CG ' ' A' ' 27' ' ' GLN . 0.1 OUTLIER -51.83 -48.35 63.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.994 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.697 HD13 HD11 ' B' ' 669' ' ' LEU . 1.1 mp -71.28 -29.98 38.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.2 t-160 -60.75 -47.06 87.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.609 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 4.0 m -80.8 -48.17 12.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 110.038 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.3 mt -42.7 -55.12 3.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.555 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.6 OUTLIER -52.38 -45.98 66.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.282 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.62 -26.47 67.84 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -74.99 -46.58 34.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.277 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.482 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.47 -36.41 59.1 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.512 1.132 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.664 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 4.0 tptt -56.97 -32.63 66.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.456 ' O ' ' HD3' ' B' ' 638' ' ' LYS . 2.9 mm100 -71.75 -19.53 62.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.705 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -94.09 -26.6 16.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.988 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.2 mm? -53.46 -36.53 61.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.413 HG23 ' O ' ' B' ' 634' ' ' GLN . 0.4 OUTLIER -73.88 -64.87 0.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.406 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.584 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 4.6 pttt -55.35 -18.31 6.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.705 HD12 ' HB3' ' B' ' 635' ' ' SER . 78.8 mt -99.92 -20.66 16.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.585 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.05 -40.93 15.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.845 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -54.06 -30.93 50.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.764 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -62.39 -19.87 63.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.934 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.8 m-90 -93.89 8.3 41.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 108.011 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 87.13 53.97 2.7 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.477 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 103.6 163.49 25.23 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.5 p -103.12 -8.57 20.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.951 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -106.88 13.14 41.66 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.979 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -95.9 143.99 26.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.747 . . . . 0.0 110.009 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -56.04 -31.71 63.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.01 -70.24 0.09 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.1 t80 -51.46 -37.41 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.989 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 4.0 mm-40 -56.99 -53.44 57.99 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.42 -25.27 40.9 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.12 . . . . 0.0 111.019 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.934 HG21 ' NE1' ' B' ' 643' ' ' TRP . 38.7 t -79.83 -46.38 22.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.276 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.545 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.82 -45.59 50.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.679 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.87 -39.27 93.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.406 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 56.4 mtmt -67.32 -31.53 71.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.777 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 22.2 t-105 -74.43 -54.86 6.74 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.942 -1.133 . . . . 0.0 107.942 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.016 ' O ' HG22 ' B' ' 663' ' ' THR . 25.5 t0 -65.45 -28.76 69.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.679 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -55.97 -87.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.437 ' H ' HG23 ' B' ' 661' ' ' THR . 55.1 p -49.94 -26.57 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.091 . . . . 0.0 110.428 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.777 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.96 -85.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.016 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.97 -26.97 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.426 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.496 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 8.9 tp10 -65.02 -48.79 72.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.919 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -79.28 -26.53 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -69.65 -49.59 52.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.115 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.8 p30 -66.03 -40.59 91.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.705 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -62.14 -35.5 78.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.889 HD21 HG21 ' A' ' 31' ' ' VAL . 1.8 mt -69.85 -39.8 76.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -67.08 -52.06 46.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.287 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.7 t30 -61.89 -27.49 68.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.694 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -75.78 -50.75 14.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.638 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -69.94 -18.13 63.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 3.8 mmt180 -70.77 -32.22 69.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.788 HG21 ' HB3' ' A' ' 49' ' ' ALA . 30.5 m -107.18 -9.14 16.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.375 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.856 HG21 HG13 ' B' ' 618' ' ' ILE . 8.0 mt -97.92 -55.58 5.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.588 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 25.3 t -42.47 -30.56 0.35 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.523 1.139 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.601 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 18.8 pt-20 -64.54 -34.21 77.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.13 . . . . 0.0 110.336 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.578 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.65 -28.15 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.454 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -37.91 -84.08 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' B' ' 685' ' ' SER . 3.4 mt-30 -120.55 -10.82 9.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 0.753 . . . . 0.0 110.234 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.601 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -63.66 -72.15 0.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 10.6 tpt -40.29 -26.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -88.51 -41.53 12.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.104 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.52 ' N ' ' O ' ' B' ' 682' ' ' ALA . 37.3 m -76.59 -84.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 13.7 t -146.48 -167.71 2.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 110.386 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . 0.432 ' N ' ' CD ' ' B' ' 687' ' ' GLU . 1.2 pm0 -164.62 158.5 18.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 84.53 -10.84 60.63 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.468 1.105 . . . . 0.0 111.003 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -103.1 -42.95 5.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 0.769 . . . . 0.0 109.304 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.507 HG23 ' O ' ' B' ' 690' ' ' VAL . 34.3 m -81.12 108.34 14.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 92.7 m -135.12 -53.1 0.79 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.107 . . . . 0.0 110.445 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -80.27 -43.87 9.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 4.4 ttp -60.22 -58.41 8.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 111.053 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.67 75.88 2.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 0.0 111.049 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.93 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.43 -75.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.47 ' O ' HG21 ' A' ' 9' ' ' THR . 0.0 OUTLIER -114.97 176.39 5.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 110.999 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.446 ' HG2' HG23 ' A' ' 5' ' ' THR . 3.6 pttt -101.22 -23.44 14.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.813 HG22 ' HB1' ' B' ' 641' ' ' ALA . 29.9 p -104.43 -15.43 15.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 110.434 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.683 ' O ' HG22 ' A' ' 9' ' ' THR . 0.3 OUTLIER -40.47 146.32 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.98 -37.85 82.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 0.0 109.343 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.57 76.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.35 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.683 HG22 ' O ' ' A' ' 6' ' ' ASP . 6.7 t -65.73 -35.92 82.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.423 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.486 HD22 ' HB2' ' B' ' 642' ' ' ALA . 23.7 mt -65.73 -55.49 17.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.48 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.84 -35.73 71.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.97 -39.51 94.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 24.5 mm-40 -87.36 -33.11 19.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.101 . . . . 0.0 110.253 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.471 ' CA ' HD11 ' B' ' 639' ' ' LEU . . . -68.19 -50.29 55.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.49 -30.07 12.24 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.572 1.17 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -79.21 -30.54 43.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 0.72 . . . . 0.0 109.354 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.663 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.7 t80 -75.71 -54.74 6.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.8 OUTLIER -38.47 -39.96 0.51 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.519 1.137 . . . . 0.0 110.337 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.25 -42.19 96.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.663 HD12 ' HA ' ' A' ' 17' ' ' PHE . 27.3 mt -64.03 -48.4 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.9 p -53.07 -44.38 67.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -64.12 -55.99 20.78 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.507 ' HB3' HD21 ' B' ' 628' ' ' LEU . 5.2 t0 -54.33 -40.05 67.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 0.761 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.806 HD23 HG13 ' B' ' 625' ' ' ILE . 5.3 mt -59.08 -41.93 89.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.329 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.55 ' HA ' ' NZ ' ' A' ' 65' ' ' LYS . 5.7 ttpp -73.38 -38.25 65.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.2 m -58.59 -44.82 89.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.389 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.517 ' HB2' HD11 ' B' ' 625' ' ' ILE . 64.0 mm-40 -68.76 -50.3 51.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.605 HD13 ' HZ2' ' A' ' 65' ' ' LYS . 1.9 mt -53.06 -46.44 54.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -61.29 -41.25 96.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.42 ' O ' ' HB ' ' A' ' 34' ' ' THR . 42.6 mt-30 -57.84 -44.42 86.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.942 HG21 HD21 ' B' ' 669' ' ' LEU . 22.7 t -67.51 -55.03 18.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.346 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.68 -43.48 17.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.266 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.8 -53.87 9.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.054 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.686 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -53.3 -47.41 69.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.348 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.722 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.54 -31.58 36.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -47.33 -43.31 19.41 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.424 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.4 m -71.83 -31.13 66.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.75 . . . . 0.0 109.969 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.597 ' HG ' HG23 ' B' ' 676' ' ' ILE . 1.1 mm? -69.02 -62.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.797 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -50.47 -32.01 16.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.279 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.6 2.01 88.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 110.953 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.582 ' HG3' ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -141.48 100.38 3.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.581 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 60.6 m95 -163.08 155.17 18.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 107.979 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 10.2 mmt180 -129.21 56.5 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.428 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . 75.6 153.01 3.93 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 67.52 -78.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 0.762 . . . . 0.0 109.332 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -55.84 -29.78 60.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.575 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -64.12 -67.92 1.86 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.548 1.155 . . . . 0.0 111.002 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 46.7 p -58.27 -30.22 66.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 0.783 . . . . 0.0 110.422 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.774 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -66.99 -50.23 62.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.057 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.42 -53.05 15.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.421 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.2 tm0? -43.92 -55.64 4.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.521 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -57.86 -47.12 83.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.533 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -59.41 -33.11 70.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 1.057 HG23 ' O ' ' A' ' 50' ' ' ALA . 8.3 t -78.79 -42.85 25.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.521 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.81 -47.22 93.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.45 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 6.2 mtm-85 -63.97 -44.58 92.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 0.0 110.275 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.654 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.7 OUTLIER -66.49 -40.93 89.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.568 1.168 . . . . 0.0 110.967 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.485 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -59.46 -56.87 16.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.0 mm-40 -57.21 -28.77 63.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.485 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.51 -29.99 46.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.464 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -57.26 -56.57 20.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 109.249 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.765 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -48.9 -49.75 38.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.947 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 4.5 mmmt -52.26 -36.64 53.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.469 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 1.2 mm100 -73.65 -44.63 56.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.605 ' HZ2' HD13 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -54.84 -40.41 69.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.46 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.1 OUTLIER -66.42 -54.25 26.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 110.288 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.411 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 31.8 mm-40 -60.61 -25.47 66.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.33 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.469 ' HB2' ' O ' ' A' ' 64' ' ' GLN . 0.7 OUTLIER -70.39 -60.2 2.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.5 OUTLIER -62.11 -53.82 50.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 109.286 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.53 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 2.8 pt-20 -44.59 -47.67 10.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.306 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.53 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 87.1 mt -70.8 -48.03 59.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.424 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.49 -26.32 63.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.01 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.48 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.63 -28.85 17.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.388 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.3 m-80 -56.71 -22.71 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.545 ' CD1' ' HB3' ' B' ' 639' ' ' LEU . 8.7 mm -73.99 -55.26 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtm180 -50.83 -25.35 4.37 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -77.13 -28.52 54.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.432 1.083 . . . . 0.0 110.302 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.469 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.58 -23.11 67.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.01 18.39 6.38 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.509 HG21 HG22 ' A' ' 75' ' ' ILE . 2.1 t -85.45 90.74 3.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.76 . . . . 0.0 109.338 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -141.91 10.06 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.339 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.58 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.4 p90 -158.4 85.64 0.86 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.993 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.401 ' OG ' ' HB3' ' A' ' 11' ' ' ALA . 3.4 t -141.2 -59.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.978 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 17.98 4.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.434 1.083 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -73.98 57.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -137.49 -46.75 0.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -92.59 6.56 46.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.12 -50.54 3.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.273 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -42.02 -64.53 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -47.18 -52.61 15.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 110.322 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 10.6 tm0? -55.21 -30.01 59.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -104.19 33.77 3.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.409 HD22 ' HA ' ' A' ' 93' ' ' LEU . 0.3 OUTLIER -104.19 62.46 0.74 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -101.46 13.97 33.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.945 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.75 -62.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 109.987 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -89.81 -52.84 4.78 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.17 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -51.45 120.14 4.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 111.008 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 178.06 130.61 1.43 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.476 1.11 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 58.8 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.457 0.739 . . . . 0.0 111.02 179.986 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.511 0.196 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -54.33 -37.38 64.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.421 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -138.24 111.52 7.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -50.9 -35.71 34.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 13.6 mt-30 -53.27 -37.04 61.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.096 . . . . 0.0 110.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.732 ' CE3' HG21 ' B' ' 611' ' ' ILE . 36.0 p-90 -146.76 93.42 2.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -61.48 125.89 25.4 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.461 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 20.5 t80 -64.27 -52.36 59.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 111.04 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -61.31 -13.71 21.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.601 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -91.17 -63.44 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.732 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -60.75 -28.84 43.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 0.765 . . . . 0.0 109.288 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.461 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 38.1 tt0 -69.0 -56.86 6.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.49 -15.63 59.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.686 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -53.21 -51.34 62.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.596 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.77 -51.21 66.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.285 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.5 -33.82 55.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.972 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -69.89 -36.94 75.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.922 ' O ' HG23 ' B' ' 622' ' ' VAL . 45.9 mm -62.16 -44.71 99.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -58.19 -63.23 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.296 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -54.25 -32.83 51.56 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.505 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.5 m120 -76.79 -33.7 58.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.922 HG23 ' O ' ' B' ' 618' ' ' ILE . 26.4 t -64.32 -55.83 19.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.257 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 71.7 p -58.46 -36.71 74.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.392 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.489 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.6 m -53.6 -50.77 64.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.99 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.806 HG13 HD23 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -68.63 -30.98 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.3 t-160 -57.78 -51.77 68.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.571 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -78.84 -45.64 20.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.984 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.507 HD21 ' HB3' ' A' ' 23' ' ' ASP . 4.7 mt -43.44 -55.51 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.691 HD22 HD11 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -51.01 -44.19 60.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -66.75 -28.75 68.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -74.53 -43.56 55.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.309 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.593 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -72.19 -36.71 59.99 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.644 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 9.6 tptt -55.56 -34.09 64.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.487 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 53.4 mt-30 -66.51 -25.4 66.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 110.329 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.562 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -85.2 -37.15 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.982 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 1.0 OUTLIER -43.65 -50.82 7.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.445 ' H ' HG22 ' B' ' 637' ' ' THR . 0.0 OUTLIER -64.91 -29.01 69.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 110.393 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.487 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.3 mttp -76.86 -37.11 56.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.595 ' O ' ' HB3' ' B' ' 642' ' ' ALA . 1.5 mm? -86.72 -12.91 46.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.679 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.48 -41.74 6.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.813 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -62.3 -31.31 71.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.595 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -52.97 -39.13 62.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 1.013 ' NE1' HG21 ' B' ' 654' ' ' VAL . 22.0 m-90 -77.01 -24.0 52.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 107.989 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 154.95 -50.1 0.48 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.461 1.101 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . . . . . . . . . . . -171.68 167.59 40.65 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.414 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 6.8 p -88.62 77.61 7.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 110.044 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 160.41 -25.74 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.508 1.13 . . . . 0.0 111.014 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -61.38 142.52 56.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.7 -33.38 15.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.299 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -53.49 -75.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.679 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.4 t80 -50.2 -33.01 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.983 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -58.0 -54.34 47.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.351 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.431 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.82 37.31 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.534 1.147 . . . . 0.0 111.014 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 1.013 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.1 t -80.45 -40.56 19.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.441 0.73 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.543 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.0 OUTLIER -56.56 -49.92 73.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.289 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' B' ' 660' ' ' ALA . 4.8 pt20 -65.52 -42.73 91.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 24.2 mtmt -62.54 -28.3 69.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.725 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 25.4 t-105 -73.86 -55.23 6.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 108.029 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.048 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.43 -26.88 68.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' B' ' 656' ' ' GLN . . . -54.06 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.422 ' H ' HG23 ' B' ' 661' ' ' THR . 55.0 p -50.76 -24.69 3.63 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 110.417 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.725 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.71 -82.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.048 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.98 -26.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 110.371 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.526 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 43.5 tp10 -65.15 -49.4 70.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.933 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.66 -22.79 46.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -73.42 -50.63 20.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.526 ' ND2' ' HA ' ' B' ' 664' ' ' GLU . 2.6 p30 -64.86 -38.78 92.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.654 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -63.04 -38.62 91.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.942 HD21 HG21 ' A' ' 31' ' ' VAL . 1.5 mt -66.61 -44.79 81.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -62.13 -53.42 55.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -60.78 -31.32 70.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.125 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.866 HD12 HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER -73.05 -46.42 51.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.724 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -72.36 -18.41 61.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.4 mtm180 -72.85 -30.94 64.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.306 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.774 HG21 ' CB ' ' A' ' 49' ' ' ALA . 65.7 m -106.29 -10.16 16.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 0.0 110.416 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.919 HG21 HG13 ' B' ' 618' ' ' ILE . 7.1 mt -95.59 -53.44 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.596 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 91.7 p -44.61 -29.55 0.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.005 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.602 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -66.16 -28.59 68.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.275 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.528 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -49.02 -23.53 1.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -55.18 -81.7 0.06 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.53 1.143 . . . . 0.0 110.982 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.442 ' O ' ' N ' ' B' ' 684' ' ' ALA . 0.2 OUTLIER -115.25 -39.67 3.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 0.788 . . . . 0.0 110.329 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.602 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.57 -67.53 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.421 ' C ' ' O ' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -35.91 -32.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.991 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.463 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.21 41.72 0.95 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.34 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.469 ' N ' ' O ' ' B' ' 682' ' ' ALA . 3.2 m -119.62 -85.77 0.65 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.448 HG22 ' HB2' ' B' ' 689' ' ' ASN . 0.9 OUTLIER 178.06 152.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.441 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.7 pp20? -59.22 117.81 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 85.51 -36.3 3.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.489 1.118 . . . . 0.0 110.973 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.448 ' HB2' HG22 ' B' ' 686' ' ' THR . 1.0 OUTLIER -91.0 9.81 29.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.535 ' O ' HG13 ' B' ' 690' ' ' VAL . 13.7 p -73.82 106.17 3.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.69 ' O ' ' CD1' ' B' ' 694' ' ' PHE . 5.5 t -44.41 -32.72 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.362 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . 0.423 ' H ' ' HB1' ' B' ' 682' ' ' ALA . . . -38.4 -33.44 0.19 Allowed Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.446 ' O ' ' C ' ' B' ' 694' ' ' PHE . 0.9 OUTLIER -80.86 33.2 0.32 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 0.728 . . . . 0.0 110.992 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.69 ' CD1' ' O ' ' B' ' 691' ' ' THR . 10.8 m-85 -34.0 104.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 111.016 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.953 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 81.8 mt-10 -112.39 -53.76 2.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 110.254 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.18 92.37 4.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 111.006 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.432 ' HG3' HG22 ' A' ' 5' ' ' THR . 0.0 OUTLIER -83.62 -49.92 8.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.72 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.5 OUTLIER -120.62 -3.6 9.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 110.414 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -44.28 134.73 4.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -46.89 -31.63 3.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.88 -43.07 76.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -77.49 -50.73 12.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 110.405 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.639 HD13 HG23 ' A' ' 75' ' ' ILE . 17.4 mt -53.58 -48.88 68.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.241 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.546 ' HB2' HG23 ' A' ' 80' ' ' VAL . . . -68.03 -27.7 66.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -72.17 -37.04 69.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 9' ' ' THR . 51.1 mm-40 -93.9 -47.0 6.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.575 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -53.84 -48.88 69.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.15 -31.46 8.52 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.517 1.136 . . . . 0.0 111.03 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -85.17 -30.16 24.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.614 ' HA ' HD12 ' A' ' 20' ' ' ILE . 87.3 t80 -73.6 -54.81 7.31 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -39.34 -36.01 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 110.355 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.63 -43.64 68.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.614 HD12 ' HA ' ' A' ' 17' ' ' PHE . 58.9 mt -56.84 -55.95 17.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.703 ' OG ' HD22 ' A' ' 68' ' ' LEU . 2.4 t -55.89 -44.84 78.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.128 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.02 -50.74 61.92 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.496 ' CB ' HD21 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -66.9 -33.63 76.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.885 HD23 HD11 ' A' ' 68' ' ' LEU . 18.0 tp -62.16 -40.03 94.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 21' ' ' SER . 2.0 mtmm -71.04 -42.37 69.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -55.71 -47.64 76.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.458 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 70.9 mm-40 -66.45 -45.01 81.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.522 HG21 ' HE2' ' A' ' 65' ' ' LYS . 51.7 mt -56.24 -56.41 13.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -54.93 -39.59 69.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.522 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.1 -46.91 72.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.294 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 1.037 HG21 HD21 ' B' ' 669' ' ' LEU . 13.4 t -64.81 -46.86 90.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -53.2 -40.26 64.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -53.84 6.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.018 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.587 HG21 ' HB3' ' B' ' 617' ' ' ALA . 1.0 OUTLIER -55.03 -48.17 73.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 110.365 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.656 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -59.13 -15.91 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.548 ' C ' ' NE2' ' A' ' 39' ' ' GLN . . . -66.25 -14.61 62.03 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.525 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.45 ' O ' HD12 ' B' ' 611' ' ' ILE . 0.4 OUTLIER -102.67 -11.3 18.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 0.763 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.776 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.8 OUTLIER -83.15 -75.04 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 109.324 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.671 ' NE2' ' H ' ' A' ' 40' ' ' GLY . 0.0 OUTLIER -48.06 -15.97 0.08 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.671 ' H ' ' NE2' ' A' ' 39' ' ' GLN . . . -86.19 2.78 87.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.461 1.101 . . . . 0.0 111.057 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.846 ' NE2' HD13 ' B' ' 611' ' ' ILE . 22.6 tt0 -158.77 114.91 2.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 0.784 . . . . 0.0 110.33 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.622 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 85.3 m95 -164.11 168.99 18.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 107.988 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.453 ' HG3' ' CE ' ' B' ' 683' ' ' MET . 5.3 mmt180 -133.9 53.24 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 110.305 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.54 ' O ' ' HB3' ' A' ' 45' ' ' ALA . . . 73.62 147.65 1.08 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.545 1.153 . . . . 0.0 110.991 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 44' ' ' GLY . . . 73.44 -76.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 0.771 . . . . 0.0 109.256 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -59.83 -23.72 63.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.33 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.622 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -73.02 -69.25 1.42 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.502 1.126 . . . . 0.0 110.972 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.537 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -54.68 -28.95 51.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 0.771 . . . . 0.0 110.43 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 1.057 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -70.34 -46.46 64.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.05 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.43 -56.92 4.13 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.494 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.1 OUTLIER -46.93 -40.11 13.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -74.79 -35.76 62.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.143 . . . . 0.0 109.339 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.478 ' O ' ' HB3' ' A' ' 57' ' ' PHE . . . -69.66 -32.12 70.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 1.05 HG23 ' O ' ' A' ' 50' ' ' ALA . 3.6 t -71.65 -39.42 69.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.438 HG21 HE22 ' A' ' 51' ' ' GLN . 28.3 t -65.65 -55.69 18.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -54.38 -50.2 68.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.286 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.562 ' CE2' HG12 ' A' ' 31' ' ' VAL . 3.0 t80 -59.89 -50.89 71.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.463 ' CG ' ' O ' ' A' ' 54' ' ' VAL . 6.6 mm-40 -50.95 -57.68 7.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -53.22 -34.43 57.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.47 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -74.52 -32.44 62.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.629 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.76 -46.83 83.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.411 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 17.7 m-80 -61.46 -53.63 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.4 mmmt -50.86 -42.29 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.401 ' HG2' ' CB ' ' B' ' 661' ' ' THR . 0.0 OUTLIER -71.08 -34.58 71.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.526 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -64.08 -31.79 73.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 11.6 tp60 -74.83 -53.54 8.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.27 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.595 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -63.92 -27.78 69.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.275 -179.953 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.885 HD11 HD23 ' A' ' 24' ' ' LEU . 10.9 mt -66.28 -44.07 84.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.2 t0 -79.78 -45.52 18.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 109.268 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.537 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 4.7 pt-20 -46.73 -40.02 12.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 110.283 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.63 ' O ' HD12 ' A' ' 75' ' ' ILE . 3.9 mt -80.85 -53.26 12.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.265 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.9 p -54.37 -23.03 13.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.9 m -92.8 -30.89 15.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.387 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.487 ' ND2' ' HE1' ' B' ' 643' ' ' TRP . 1.5 m-80 -50.13 -56.03 12.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.712 HG22 ' CG1' ' A' ' 80' ' ' VAL . 2.2 mp -58.85 -47.44 89.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.97 -41.96 59.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -79.95 -17.78 52.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.21 -22.96 66.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 116.28 18.9 5.67 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.712 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER -118.47 90.97 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.4 ' O ' ' OE1' ' A' ' 81' ' ' GLN . 0.7 OUTLIER -134.72 8.28 3.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.558 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 5.0 p90 -145.2 116.2 7.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 110.973 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.49 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 12.6 t -140.17 -49.56 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.975 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 87' ' ' GLU . 22.0 ptt-85 -88.32 15.32 7.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -44.11 -27.34 0.38 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.424 ' N ' ' C ' ' A' ' 84' ' ' ARG . 1.1 m-20 -91.28 40.9 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 84' ' ' ARG . 0.0 OUTLIER -83.87 -8.86 59.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 110.299 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -78.57 -9.07 59.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -96.06 22.69 7.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 3.9 pt20 -70.89 -5.43 30.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.133 . . . . 0.0 110.245 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -62.57 -12.73 24.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -89.99 14.25 12.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.6 ' O ' HD23 ' A' ' 93' ' ' LEU . 0.4 OUTLIER -77.98 58.83 2.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 9.1 t -94.59 -26.31 16.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 110.028 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 1.6 p -49.02 -66.7 0.36 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . 0.411 ' O ' ' N ' ' A' ' 98' ' ' GLY . 0.8 OUTLIER -59.92 -41.76 92.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -44.87 95.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.979 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 96' ' ' GLN . . . -78.22 -170.34 36.3 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.123 . . . . 0.0 111.012 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 39.7 t80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 111.02 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.498 0.189 . . . . 0.0 110.973 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 7.9 t -59.68 -23.98 63.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.409 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -152.76 115.01 4.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.444 1.09 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -64.1 -49.16 73.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.292 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . 0.416 ' O ' ' CD1' ' B' ' 606' ' ' TRP . 15.8 pt20 -38.32 -39.47 0.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 110.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.635 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 3.9 m95 -169.74 91.33 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 10.3 t30 -44.99 94.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.534 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 2.5 t80 -56.45 -44.0 80.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -59.53 -15.92 21.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.158 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -83.98 -63.79 1.65 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.846 HD13 ' NE2' ' A' ' 41' ' ' GLN . 0.9 OUTLIER -67.23 -29.2 45.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 0.78 . . . . 0.0 109.318 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.534 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 2.0 tp10 -57.96 -39.09 77.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.115 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.62 -16.86 35.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.487 ' O ' HG21 ' A' ' 34' ' ' THR . . . -58.05 -51.74 68.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.435 1.084 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.733 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.74 -50.83 67.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -32.06 43.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.587 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -72.2 -41.61 66.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.891 ' O ' HG23 ' B' ' 622' ' ' VAL . 49.6 mm -58.54 -42.97 86.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -58.23 -56.35 23.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.32 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -60.27 -37.18 92.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.444 1.09 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.672 ' HB3' HG23 ' A' ' 31' ' ' VAL . 21.5 m120 -72.57 -33.59 66.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 0.79 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.891 HG23 ' O ' ' B' ' 618' ' ' ILE . 17.4 t -61.06 -54.88 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 44.5 p -61.12 -38.18 85.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.719 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.1 OUTLIER -51.41 -47.05 63.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.024 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.849 HD13 HD11 ' B' ' 669' ' ' LEU . 1.0 OUTLIER -73.6 -33.28 38.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 9.6 t-160 -58.79 -46.03 88.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.2 t -80.93 -48.73 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.837 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.2 mt -42.89 -54.59 4.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.5 HD23 HD11 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -52.6 -43.49 65.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -68.2 -28.52 67.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . 0.495 ' C ' HD13 ' A' ' 20' ' ' ILE . 11.9 mm-40 -73.89 -44.16 56.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.486 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -73.55 -36.18 54.59 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.631 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 8.0 tptt -57.05 -32.32 66.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 0.736 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 6.0 mm-40 -70.99 -22.59 62.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.728 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -92.98 -31.05 15.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 110.036 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -45.6 -51.92 11.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.438 1.086 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.432 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -67.85 -22.99 65.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.439 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' B' ' 635' ' ' SER . 22.5 mtmt -82.96 -28.94 29.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.728 HD22 ' O ' ' B' ' 635' ' ' SER . 1.8 mm? -94.52 -12.04 28.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.687 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.32 -46.14 12.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.72 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -52.79 -31.05 36.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.601 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.34 -21.57 60.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.964 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.3 m-90 -93.23 -2.88 54.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 107.966 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 112.24 6.54 23.89 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.446 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 141.24 179.32 18.37 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.519 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 21.8 p -107.39 -12.24 15.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 0.78 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.93 25.16 26.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -111.75 137.89 49.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 0.794 . . . . 0.0 110.032 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -52.2 -29.14 21.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.15 -69.7 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.687 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 7.0 t80 -52.08 -33.83 41.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 111.037 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -57.02 -53.62 55.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 110.348 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.429 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -56.74 -23.7 45.49 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.459 1.099 . . . . 0.0 111.013 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.964 HG21 ' NE1' ' B' ' 643' ' ' TRP . 40.7 t -80.95 -42.64 20.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 0.755 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.54 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.34 -52.12 60.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.259 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.473 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 4.3 pt20 -62.28 -39.4 92.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.408 ' CD ' ' O ' ' B' ' 653' ' ' GLY . 49.0 mttt -64.53 -28.04 69.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.812 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 41.1 t-105 -76.04 -54.53 6.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 108.019 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.032 ' O ' HG22 ' B' ' 663' ' ' THR . 9.7 t70 -65.13 -28.37 69.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.473 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.55 -90.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.436 ' OG1' ' HG2' ' A' ' 67' ' ' GLU . 77.0 p -49.89 -25.52 3.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.359 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.812 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.71 -83.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.032 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.01 -27.61 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.368 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.492 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 39.6 tp10 -64.03 -49.36 72.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 110.245 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.932 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.65 -25.97 45.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -70.6 -53.02 17.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.508 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.7 p30 -62.6 -41.64 99.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.277 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.522 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -60.25 -38.87 84.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 1.037 HD21 HG21 ' A' ' 31' ' ' VAL . 1.7 mt -65.46 -46.02 81.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.286 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.42 ' O ' ' N ' ' B' ' 674' ' ' ARG . 38.5 mt-30 -63.32 -51.92 64.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 110.3 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 41.6 t30 -60.96 -31.46 71.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.644 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.4 OUTLIER -74.25 -49.3 23.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.739 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -69.76 -19.11 63.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.364 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.42 ' N ' ' O ' ' B' ' 670' ' ' GLN . 0.2 OUTLIER -70.61 -32.98 70.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 1.057 HG21 ' HB3' ' A' ' 49' ' ' ALA . 58.4 m -106.27 -9.05 17.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.4 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.851 HG21 HG13 ' B' ' 618' ' ' ILE . 4.0 mt -96.41 -54.8 6.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.733 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 35.6 t -45.22 -30.88 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.127 . . . . 0.0 109.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.714 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -66.99 -25.14 66.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.332 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.539 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.79 -34.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -38.54 -82.89 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -120.89 -38.54 2.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 0.752 . . . . 0.0 110.346 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.714 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.59 -44.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.453 ' CE ' ' HG3' ' A' ' 43' ' ' ARG . 0.2 OUTLIER -39.99 -27.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -101.8 -35.79 8.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.337 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.453 ' N ' ' O ' ' B' ' 682' ' ' ALA . 28.8 m -139.97 -100.89 0.16 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.962 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.433 ' O ' ' CB ' ' B' ' 687' ' ' GLU . 0.9 OUTLIER 178.27 104.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . 0.433 ' CB ' ' O ' ' B' ' 686' ' ' THR . 3.7 mt-10 165.1 161.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 110.252 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 88.27 -22.88 17.28 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.501 1.126 . . . . 0.0 111.022 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.41 ' ND2' ' HB3' ' B' ' 678' ' ' GLU . 1.4 p-10 -106.1 -57.3 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 0.755 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.487 HG13 ' CD1' ' B' ' 694' ' ' PHE . 2.4 p -172.73 120.66 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 88.1 m -111.38 -26.79 8.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 110.374 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -65.28 -49.95 58.81 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.451 ' HB2' ' CG2' ' B' ' 690' ' ' VAL . 0.1 OUTLIER -74.84 -47.16 31.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 0.756 . . . . 0.0 111.018 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.487 ' CD1' HG13 ' B' ' 690' ' ' VAL . 0.8 OUTLIER -47.68 162.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.275 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -116.81 -61.42 1.72 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 11.7 mmt -102.03 117.44 34.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.876 ' HG3' HG22 ' A' ' 5' ' ' THR . 0.0 OUTLIER -43.69 -61.99 1.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.262 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.904 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.1 OUTLIER -119.18 -87.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.374 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.62 ' H ' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER 169.71 127.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.273 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.584 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -60.91 -38.18 84.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 109.262 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.417 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -53.46 -46.58 69.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.576 ' CG2' ' OD2' ' A' ' 6' ' ' ASP . 0.5 OUTLIER -75.04 -46.85 32.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 110.431 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.818 HD13 HG23 ' A' ' 75' ' ' ILE . 13.5 mt -55.49 -56.57 18.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.592 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -57.1 -27.99 62.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.0 OUTLIER -62.3 -42.72 99.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.442 ' HG3' ' HB3' ' B' ' 638' ' ' LYS . 15.9 mm-40 -98.54 -31.97 11.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 110.334 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -61.74 -51.64 67.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.35 -26.36 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.481 1.113 . . . . 0.0 111.034 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -85.55 -27.19 25.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 0.735 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.629 ' HA ' HD12 ' A' ' 20' ' ' ILE . 75.8 t80 -74.73 -55.2 6.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.1 -35.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.353 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -44.36 79.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.629 HD12 ' HA ' ' A' ' 17' ' ' PHE . 23.9 mt -61.96 -47.16 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 11.6 p -56.11 -53.19 59.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -57.62 -57.65 18.67 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 33.8 t0 -52.49 -38.96 60.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.773 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.863 HD23 HG13 ' B' ' 625' ' ' ILE . 4.4 mt -56.88 -45.3 82.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.434 ' HG3' ' HD2' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -67.56 -43.1 81.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.275 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -51.45 -49.1 62.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.389 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 55.1 mm-40 -65.73 -39.0 90.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.125 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.658 HG21 ' NZ ' ' A' ' 65' ' ' LYS . 12.7 mt -58.87 -57.74 9.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -54.35 -41.08 68.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.35 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.498 ' OE1' ' CA ' ' A' ' 30' ' ' GLN . 0.0 OUTLIER -54.88 -44.12 73.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.97 HG21 HD21 ' B' ' 669' ' ' LEU . 27.2 t -70.56 -53.67 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -46.47 -42.61 15.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.287 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.19 -55.22 6.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.474 HG23 ' HB1' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.2 -47.76 68.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.432 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.04 -32.16 33.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.29 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.09 -48.12 14.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -65.55 -31.77 73.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 0.736 . . . . 0.0 109.994 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.747 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -68.86 -66.55 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.926 ' CD ' HG21 ' A' ' 54' ' ' VAL . 7.4 mm-40 -56.07 -28.66 58.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -79.84 3.08 71.38 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.533 1.146 . . . . 0.0 110.95 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.714 ' CD ' HD11 ' B' ' 611' ' ' ILE . 0.0 OUTLIER -155.76 117.44 4.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 0.0 110.344 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.612 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 72.6 m95 -165.5 167.65 17.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 107.972 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -97.07 -44.94 6.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -175.41 -96.2 0.1 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.489 1.118 . . . . 0.0 110.991 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -49.75 -54.24 20.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.513 ' HB2' ' CZ ' ' B' ' 694' ' ' PHE . . . -50.96 -26.25 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.612 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.08 1.67 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.567 1.167 . . . . 0.0 111.033 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 20.6 p -54.81 -29.14 53.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 110.387 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.703 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -69.5 -52.71 23.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.065 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.61 -56.92 4.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -45.54 -43.58 12.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -67.2 -51.83 48.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -53.09 -28.13 23.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 1.065 HG23 ' O ' ' A' ' 50' ' ' ALA . 9.4 t -75.79 -55.82 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.7 t -47.63 -51.6 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.29 -51.08 71.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.52 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -58.81 -43.11 90.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.449 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 0.5 OUTLIER -57.25 -57.07 14.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.474 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 25.1 mm-40 -58.52 -26.96 64.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.335 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.652 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -78.74 -28.94 44.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.305 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.716 ' HB1' ' HE2' ' A' ' 65' ' ' LYS . . . -58.19 -54.81 42.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.8 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.77 -46.31 64.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.9 mtpp -56.75 -38.15 72.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.426 ' O ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -73.87 -34.14 64.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.716 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.1 OUTLIER -69.07 -40.33 78.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.401 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 9.0 tp60 -66.19 -52.19 50.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.624 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -65.4 -26.07 67.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 110.3 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.677 HD23 ' HZ3' ' B' ' 658' ' ' TRP . 15.3 mt -72.9 -45.69 56.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.535 ' O ' ' N ' ' A' ' 73' ' ' THR . 3.2 t0 -72.97 -47.97 40.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.473 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 6.0 pt-20 -48.79 -43.45 38.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.625 ' O ' HD12 ' A' ' 75' ' ' ILE . 15.8 mt -75.47 -52.31 18.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 p -59.17 -18.96 40.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 69' ' ' ASP . 15.5 m -92.3 -32.3 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -49.57 -55.05 14.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.818 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -57.78 -45.56 87.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.07 -42.5 60.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.13 -17.71 56.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.88 -21.85 66.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.79 17.83 6.74 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.584 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 2.4 t -94.76 90.04 2.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.483 0.755 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -139.87 9.88 2.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.577 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 17.7 p90 -150.14 84.09 1.38 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 111.052 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.592 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 2.1 t -142.81 -57.97 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.013 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 6.2 ttt180 -88.54 17.72 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.309 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -75.64 57.53 0.99 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.7 OUTLIER -93.39 38.98 1.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 86' ' ' ASP . 36.3 tt0 -38.25 -41.54 0.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 110.306 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.427 ' O ' ' O ' ' A' ' 93' ' ' LEU . 0.6 OUTLIER -58.78 -48.24 81.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.265 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 86' ' ' ASP . 3.1 tt0 -87.06 25.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 110.329 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 89' ' ' GLN . 3.0 mt-30 -38.57 -78.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.39 -83.39 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.273 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -129.33 10.73 5.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.427 ' O ' ' O ' ' A' ' 88' ' ' GLU . 3.6 tp -74.92 58.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.15 -70.79 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -86.46 -50.43 6.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.012 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -93.3 26.41 2.94 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.29 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -45.63 104.7 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -164.03 -113.37 0.29 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.542 1.151 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.535 0.785 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 2.4 ptt? . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.506 0.193 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 9.6 m -38.95 -49.1 1.67 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.349 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -138.77 119.93 14.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -47.97 -37.42 14.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.261 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.2 mt-30 -52.4 -42.28 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.7 ' CE3' HG21 ' B' ' 611' ' ' ILE . 50.0 p-90 -145.41 87.52 1.81 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 108.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.488 ' O ' HG22 ' B' ' 611' ' ' ILE . 4.2 p30 -55.37 120.5 7.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -66.28 -21.59 66.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 111.059 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -81.4 -16.89 50.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.492 ' O ' ' N ' ' B' ' 614' ' ' ALA . . . -98.88 -64.03 0.85 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.714 HD11 ' CD ' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -45.5 -25.65 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 0.772 . . . . 0.0 109.287 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.426 ' N ' ' C ' ' B' ' 610' ' ' GLY . 22.6 tt0 -68.2 -55.68 11.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.327 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -80.15 -16.22 55.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' B' ' 610' ' ' GLY . . . -47.03 -51.78 16.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.854 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.09 -51.93 66.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.08 -30.52 48.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.026 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.463 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.25 -39.29 68.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.948 HD12 HG13 ' A' ' 31' ' ' VAL . 39.8 mm -61.15 -46.96 95.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -54.85 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -55.18 -34.98 59.23 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 7.7 m120 -75.25 -31.57 60.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 0.774 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.809 HG23 ' O ' ' B' ' 618' ' ' ILE . 25.4 t -67.25 -55.56 16.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.2 p -58.07 -37.69 74.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.372 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.495 ' CB ' ' OE1' ' A' ' 27' ' ' GLN . 1.1 m -52.49 -50.18 63.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.17 . . . . 0.0 110.016 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.863 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -70.37 -29.95 41.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.9 t-160 -59.02 -48.9 79.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.599 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -80.74 -44.96 17.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.532 HD23 HG23 ' A' ' 20' ' ' ILE . 2.7 mt -44.21 -54.79 5.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.352 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.548 HD13 ' CE2' ' B' ' 658' ' ' TRP . 0.5 OUTLIER -51.84 -45.05 63.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -65.36 -27.14 68.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -75.83 -48.83 19.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.322 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.613 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -69.09 -35.04 77.26 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.448 1.092 . . . . 0.0 110.989 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.663 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.2 tptt -53.34 -34.5 57.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 0.749 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.558 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 2.8 mm-40 -66.41 -30.75 71.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 110.334 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.824 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -76.88 -33.55 57.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.049 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.7 OUTLIER -46.38 -53.59 10.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -25.22 67.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.393 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.558 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 10.6 mttt -79.51 -34.42 41.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.824 HD22 ' O ' ' B' ' 635' ' ' SER . 1.3 mm? -89.64 -12.54 39.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 109.344 179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.827 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.51 -46.44 13.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.904 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -53.19 -31.23 41.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' B' ' 639' ' ' LEU . . . -59.58 -29.22 67.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 21.8 m-90 -86.48 -10.46 54.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 108.076 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 122.55 1.97 9.84 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.534 1.146 . . . . 0.0 110.968 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.454 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 149.09 -179.26 26.05 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.016 -0.834 . . . . 0.0 111.016 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.827 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -113.85 66.12 0.66 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.781 . . . . 0.0 110.004 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 176.27 -33.84 0.09 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -49.41 145.61 4.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.427 0.722 . . . . 0.0 110.039 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -49.45 -33.44 14.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.33 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -55.28 -71.58 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.546 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 5.1 t80 -52.17 -31.19 30.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -59.63 -53.62 55.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 110.282 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.454 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -58.3 -22.65 51.28 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.478 1.111 . . . . 0.0 111.031 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 55.4 t -81.45 -44.64 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.546 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.17 -50.9 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.465 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.1 pt20 -64.7 -36.38 84.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.137 . . . . 0.0 110.328 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -65.67 -29.09 69.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.692 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 30.9 t-105 -74.36 -54.9 6.71 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.063 ' O ' HG22 ' B' ' 663' ' ' THR . 6.0 m-20 -63.84 -31.69 72.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.0 -89.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . . . . . . . . . 72.9 p -49.58 -27.25 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 110.368 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.692 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.91 -84.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.063 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.5 OUTLIER -44.97 -26.13 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.407 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.652 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 50.1 tp10 -65.04 -48.67 73.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.28 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.918 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -80.12 -24.82 40.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -72.07 -50.1 31.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.928 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.475 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -65.0 -41.03 95.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.52 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -61.8 -36.81 82.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.97 HD21 HG21 ' A' ' 31' ' ' VAL . 0.6 OUTLIER -68.22 -47.06 68.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.431 ' O ' ' N ' ' B' ' 674' ' ' ARG . 5.7 mt-30 -60.73 -54.32 46.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -57.15 -34.81 68.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.339 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.902 HD12 HG22 ' A' ' 54' ' ' VAL . 0.2 OUTLIER -71.35 -43.32 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.691 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -74.36 -17.55 60.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' B' ' 670' ' ' GLN . 3.3 mtt180 -73.74 -29.85 62.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.354 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.703 HG21 ' CB ' ' A' ' 49' ' ' ALA . 98.4 m -107.44 -7.89 16.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.438 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.829 HG21 HG13 ' B' ' 618' ' ' ILE . 6.7 mt -96.31 -54.89 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.854 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 33.0 t -45.92 -29.44 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 110.041 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.56 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -63.97 -18.56 64.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.419 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -41.74 -57.28 2.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -96.88 6.81 64.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.448 1.092 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.452 ' CB ' ' HA ' ' B' ' 678' ' ' GLU . 1.3 tp60 -106.42 -69.34 0.83 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 0.776 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.56 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -92.17 -68.79 0.78 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.437 ' C ' ' O ' ' B' ' 682' ' ' ALA . 1.7 tmt? -34.49 -34.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -85.74 -49.02 8.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.485 ' N ' ' O ' ' B' ' 682' ' ' ALA . 14.7 m -57.08 -80.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.9 t -170.95 164.4 7.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.397 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -87.41 129.42 35.05 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.296 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 111.82 -13.05 27.19 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.477 1.111 . . . . 0.0 110.994 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -58.52 -51.7 68.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 0.736 . . . . 0.0 109.332 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 12.6 t -97.74 135.48 32.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 2.9 m -106.73 -23.08 12.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.406 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -68.94 -44.27 68.92 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 4.0 mpp? -99.07 -72.86 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 0.755 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.513 ' CZ ' ' HB2' ' A' ' 46' ' ' ALA . 0.5 OUTLIER -55.91 137.31 50.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 111.028 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.977 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.423 ' CG ' ' N ' ' A' ' 3' ' ' MET . 13.4 pt-20 -68.33 -54.24 18.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.423 ' N ' ' CG ' ' A' ' 2' ' ' GLU . 0.0 OUTLIER -142.22 160.55 40.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.429 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -99.9 -25.07 14.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 1.143 . . . . 0.0 109.321 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.851 HG22 ' HB1' ' B' ' 641' ' ' ALA . 32.4 p -101.86 -6.06 24.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.349 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.703 ' O ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER -39.42 143.66 0.19 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.34 -23.48 65.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.68 -47.11 33.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.703 HG22 ' O ' ' A' ' 6' ' ' ASP . 15.3 t -66.47 -31.9 72.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.748 HD22 ' HB2' ' B' ' 642' ' ' ALA . 25.6 mt -71.79 -54.17 11.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.496 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -58.32 -28.37 64.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.01 -41.3 97.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.408 ' OE1' ' O ' ' A' ' 9' ' ' THR . 2.0 mp0 -95.59 -36.53 11.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.616 ' N ' HD21 ' B' ' 639' ' ' LEU . . . -54.94 -55.16 33.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.73 -33.52 19.47 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -78.82 -36.04 43.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 0.749 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.594 ' HA ' HD12 ' A' ' 20' ' ' ILE . 92.4 t80 -62.72 -55.58 25.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.997 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -39.9 -38.81 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.1 ttm105 -66.48 -38.59 87.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.723 HD13 ' HA2' ' B' ' 632' ' ' GLY . 23.4 mt -67.45 -46.75 82.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.419 ' OG ' ' HB3' ' A' ' 68' ' ' LEU . 18.2 t -60.25 -48.35 82.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 110.018 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.79 -55.89 27.28 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.488 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 1.3 m-20 -55.48 -55.52 30.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.289 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.994 HD23 HD11 ' A' ' 68' ' ' LEU . 8.7 tp -48.13 -37.62 15.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.457 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -73.87 -34.79 64.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.458 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 0.9 OUTLIER -60.57 -46.56 89.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.574 ' OE1' ' CD1' ' B' ' 628' ' ' LEU . 17.8 mp0 -67.98 -46.89 70.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.29 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.428 HG21 ' HZ2' ' A' ' 65' ' ' LYS . 32.5 mt -53.08 -48.18 53.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.13 -42.4 93.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.252 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.455 ' NE2' HG22 ' A' ' 26' ' ' THR . 33.0 mt-30 -54.87 -50.67 68.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 110.33 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.919 HG13 HD12 ' B' ' 618' ' ' ILE . 21.2 t -60.99 -55.9 21.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.411 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 2.2 mt-10 -46.29 -42.89 15.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.86 -54.32 8.25 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.636 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.85 -40.62 66.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.4 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.531 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -52.46 -34.76 50.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.73 -50.31 8.56 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.532 1.145 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 17.5 m -65.62 -25.55 67.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 0.75 . . . . 0.0 110.011 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.674 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -77.12 -67.28 0.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.826 ' CD ' HG11 ' A' ' 54' ' ' VAL . 5.3 mm-40 -56.79 -18.2 11.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -85.77 2.18 87.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.576 ' HB2' ' CZ3' ' B' ' 606' ' ' TRP . 24.6 tt0 -155.86 113.85 3.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 0.769 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.581 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 66.2 m95 -163.35 158.3 21.1 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.46 -92.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.279 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -157.65 42.96 0.51 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.478 1.111 . . . . 0.0 111.024 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -168.89 -47.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 0.777 . . . . 0.0 109.301 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.504 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -74.96 -23.21 58.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.581 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.92 -67.38 1.82 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.52 1.138 . . . . 0.0 111.003 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.404 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 12.5 p -50.81 -27.33 7.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 110.401 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.812 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -78.8 -46.78 18.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.843 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.43 -63.59 1.34 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.541 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -39.85 -35.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.411 ' HA ' ' NE2' ' A' ' 51' ' ' GLN . . . -77.08 -47.42 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.45 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -54.79 -56.42 19.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.843 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.85 -39.88 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.486 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.0 t -56.77 -56.16 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -61.24 -51.34 69.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.686 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.6 OUTLIER -55.89 -38.28 69.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 -179.948 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.469 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.7 mm-40 -60.31 -57.65 11.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.487 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 14.1 mm-40 -52.39 -30.18 27.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.38 -26.5 30.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.898 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -56.32 -59.15 5.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.639 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -55.03 -49.86 70.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.681 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.5 tppt? -50.76 -37.12 40.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.495 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.33 -45.1 49.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.308 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.898 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -57.0 -42.73 80.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.4 ' NE2' ' OE2' ' A' ' 70' ' ' GLU . 24.3 tm0? -63.47 -51.13 66.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.65 ' OE2' HD11 ' A' ' 71' ' ' ILE . 0.8 OUTLIER -62.19 -26.58 68.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.283 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.994 HD11 HD23 ' A' ' 24' ' ' LEU . 16.1 mt -71.56 -54.35 10.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.7 t70 -64.68 -52.09 59.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.528 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.8 pt-20 -48.06 -48.1 33.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 110.277 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.65 HD11 ' OE2' ' A' ' 67' ' ' GLU . 90.1 mt -71.19 -38.24 69.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -65.55 -28.71 69.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.986 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.0 OUTLIER -90.71 -25.17 20.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.7 m-80 -58.74 -23.9 60.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.417 HD12 HD22 ' B' ' 639' ' ' LEU . 8.7 mm -72.53 -52.93 20.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.9 mtm180 -51.68 -24.77 6.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -78.38 -28.51 47.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 110.256 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.758 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.9 -22.16 66.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.24 18.61 7.58 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.497 1.123 . . . . 0.0 110.982 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.448 HG21 ' HB3' ' A' ' 10' ' ' LEU . 2.0 t -96.66 90.62 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.479 0.753 . . . . 0.0 109.293 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -140.97 9.66 2.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 0.0 110.332 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.577 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 14.7 p90 -151.27 82.76 1.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.496 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -139.0 -57.02 0.61 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.999 179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.37 17.59 5.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.501 1.126 . . . . 0.0 110.249 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -78.03 56.51 1.62 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.262 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 13.1 t0 -137.69 -51.55 0.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -65.0 -32.16 73.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.331 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -47.11 37.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -90.09 23.72 2.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.94 -69.03 0.14 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -87.86 -81.25 0.25 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.31 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.554 ' HB3' ' HA ' ' A' ' 97' ' ' MET . . . -122.64 -81.54 0.64 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.316 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.505 HD23 ' H ' ' A' ' 94' ' ' SER . 0.5 OUTLIER -112.99 -100.75 0.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.505 ' H ' HD23 ' A' ' 93' ' ' LEU . 0.3 OUTLIER -148.55 -67.98 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.99 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 21.1 m -80.33 -47.66 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.99 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -90.73 27.31 1.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.274 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.554 ' HA ' ' HB3' ' A' ' 92' ' ' ALA . 20.0 ptt? -87.05 129.6 34.83 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.113 . . . . 0.0 110.97 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 38.47 92.13 0.01 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.492 1.12 . . . . 0.0 110.942 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 57.0 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.472 0.748 . . . . 0.0 110.976 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 14.7 ptt? . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.527 0.203 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 20.6 m -40.34 -43.18 1.7 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.404 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 4.9 pt-20 -146.93 124.89 11.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.318 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -86.11 11.49 11.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 57.8 mt-30 -59.15 -59.19 5.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 110.277 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.576 ' CZ3' ' HB2' ' A' ' 41' ' ' GLN . 47.8 p-90 -146.78 117.42 7.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 107.997 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.473 ' O ' HG22 ' B' ' 611' ' ' ILE . 3.3 m120 -123.15 170.45 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -56.49 -39.56 73.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -81.26 -3.77 53.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.34 -62.68 0.83 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.579 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -54.24 -20.66 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.503 0.767 . . . . 0.0 109.324 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 43.6 tt0 -60.77 -44.97 96.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 0.0 110.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.33 -19.86 29.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.508 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -48.36 -51.67 25.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.523 ' HA ' HG22 ' B' ' 676' ' ' ILE . . . -58.53 -49.31 77.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.28 -30.8 52.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.35 -40.76 67.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.919 HD12 HG13 ' A' ' 31' ' ' VAL . 44.8 mm -59.18 -46.64 91.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.3 mm-40 -52.95 -67.51 0.25 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -51.39 -32.1 29.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.585 ' HB3' HG23 ' A' ' 31' ' ' VAL . 6.6 m120 -76.23 -30.75 58.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.873 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.2 t -67.56 -55.42 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 64.4 p -59.17 -38.91 80.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.542 ' CB ' ' HG2' ' A' ' 27' ' ' GLN . 27.7 m -50.62 -50.48 54.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.989 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.613 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -69.44 -28.77 39.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.327 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 17.8 t-160 -58.18 -48.58 79.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 109.595 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . 0.545 ' O ' ' N ' ' B' ' 630' ' ' ASP . 0.6 OUTLIER -81.83 -49.45 10.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.995 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.761 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.0 OUTLIER -40.66 -43.87 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.306 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.511 HD23 HD11 ' A' ' 24' ' ' LEU . 0.8 OUTLIER -63.61 -41.63 98.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . 0.545 ' N ' ' O ' ' B' ' 627' ' ' SER . 0.3 OUTLIER -69.32 -47.28 64.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . 0.441 ' CD ' HG12 ' A' ' 20' ' ' ILE . 0.0 OUTLIER -62.43 -35.13 78.29 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.509 1.131 . . . . 0.0 110.279 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.723 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -77.0 -38.83 29.35 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.657 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.7 OUTLIER -54.58 -32.65 58.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 0.742 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -67.54 -26.01 66.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.587 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -86.56 -21.37 26.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -63.4 -52.09 63.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.21 -31.36 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.407 ' CE ' ' HG2' ' A' ' 13' ' ' GLU . 8.8 mtmm -77.83 -25.19 48.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.616 HD21 ' N ' ' A' ' 14' ' ' ALA . 7.7 mt -100.57 -8.87 22.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.579 1.175 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.685 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.42 -37.15 10.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.268 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.851 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -61.34 -30.61 70.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.758 ' O ' ' HB2' ' A' ' 78' ' ' ALA . . . -56.55 -24.87 49.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 109.312 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.957 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.9 m-90 -90.38 -18.98 24.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.467 1.105 . . . . 0.0 108.033 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 143.61 -25.84 2.12 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.462 1.101 . . . . 0.0 110.98 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.437 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 170.69 -173.81 44.52 Favored Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 15.7 p -112.94 75.07 0.89 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 0.791 . . . . 0.0 109.999 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 164.18 -27.84 0.21 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.996 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.92 144.35 45.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 0.764 . . . . 0.0 109.995 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 7.9 pt-20 -49.56 -36.29 23.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.05 -73.46 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 109.258 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.685 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.1 t80 -52.23 -33.14 39.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -58.38 -53.9 53.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.7 -25.25 43.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.48 1.112 . . . . 0.0 110.984 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.957 HG21 ' NE1' ' B' ' 643' ' ' TRP . 36.9 t -79.7 -43.56 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.353 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.568 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -53.76 -49.82 67.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.254 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.623 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -63.81 -37.45 87.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.437 ' HB3' ' CD ' ' A' ' 67' ' ' GLU . 21.4 mtpt -67.28 -30.24 70.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.829 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.6 t-105 -74.03 -55.56 5.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 107.98 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 0.993 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.92 -29.56 70.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.623 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -55.1 -88.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.681 HG22 ' HG2' ' A' ' 63' ' ' LYS . 70.5 p -50.38 -25.61 4.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.363 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.829 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.36 -85.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 0.993 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -29.98 0.99 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 6.2 tp10 -61.12 -49.18 78.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.322 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.869 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -78.41 -32.46 48.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -63.79 -52.18 61.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.483 ' ND2' ' O ' ' B' ' 663' ' ' THR . 85.6 m-20 -60.71 -50.73 72.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.686 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -51.42 -46.8 63.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.869 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.6 OUTLIER -57.68 -45.12 86.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.544 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -56.65 -54.17 49.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . 0.442 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.0 t30 -69.1 -24.5 64.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.527 ' C ' HD13 ' B' ' 672' ' ' LEU . 2.0 tm? -75.95 -42.36 48.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 109.297 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.755 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -83.87 -21.2 32.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.625 ' O ' HG23 ' B' ' 690' ' ' VAL . 0.1 OUTLIER -66.87 -29.27 69.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.812 HG21 ' HB3' ' A' ' 49' ' ' ALA . 33.1 m -104.88 -9.58 17.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.8 HG21 HG13 ' B' ' 618' ' ' ILE . 9.3 mt -99.46 -53.05 8.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.507 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 31.1 t -43.49 -28.84 0.4 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.955 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.599 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 18.1 pt-20 -69.56 -35.96 75.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.565 1.166 . . . . 0.0 110.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.551 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -41.69 -27.24 0.1 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.462 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.21 -81.32 0.02 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.551 1.157 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -119.82 -11.46 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 0.769 . . . . 0.0 110.276 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.599 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -58.12 -66.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 5.5 tpt -37.31 -29.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -90.1 -47.81 7.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.435 ' N ' ' O ' ' B' ' 682' ' ' ALA . 19.8 m -84.45 -99.97 0.06 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.969 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.4 ' CG2' ' HB3' ' B' ' 693' ' ' MET . 1.4 t -121.54 127.85 51.41 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.483 1.115 . . . . 0.0 110.405 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -125.98 173.62 9.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.266 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 113.87 -37.98 3.37 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.451 1.094 . . . . 0.0 111.024 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.483 ' O ' ' HB ' ' B' ' 690' ' ' VAL . 36.2 t-20 -104.4 -70.72 0.76 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 0.761 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.702 HG13 ' N ' ' B' ' 691' ' ' THR . 0.3 OUTLIER 177.74 -167.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.702 ' N ' HG13 ' B' ' 690' ' ' VAL . 3.7 m -75.44 -51.2 13.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.43 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . 0.462 ' H ' HG13 ' B' ' 690' ' ' VAL . . . -35.96 -33.47 0.06 OUTLIER Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.442 ' N ' ' O ' ' B' ' 691' ' ' THR . 0.0 OUTLIER -52.19 -43.26 64.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 0.0 110.979 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.577 ' CE2' ' HA ' ' B' ' 691' ' ' THR . 23.1 p90 -117.56 134.99 54.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 110.948 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.442 ' HB3' ' HD2' ' A' ' 4' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -123.7 -60.2 1.47 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -108.07 76.44 1.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.994 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.442 ' HD2' ' HB3' ' A' ' 1' ' ' ALA . 1.2 ptmt -100.49 -27.78 13.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.848 HG22 ' HB1' ' B' ' 641' ' ' ALA . 67.4 p -109.2 -4.35 16.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 110.404 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.481 ' CG ' ' HB ' ' A' ' 9' ' ' THR . 7.9 p-10 -39.23 127.25 1.75 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.713 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -49.26 -25.78 2.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.31 -48.36 78.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.481 ' HB ' ' CG ' ' A' ' 6' ' ' ASP . 1.0 OUTLIER -68.8 -34.3 75.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.695 HD13 HG23 ' A' ' 75' ' ' ILE . 21.8 mt -69.2 -55.52 10.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.534 ' HB3' ' CB ' ' A' ' 83' ' ' SER . . . -56.74 -27.91 60.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.36 -42.34 98.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 37.6 mm-40 -98.22 -38.73 9.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 110.332 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.408 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -53.88 -54.81 33.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.28 -29.15 6.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.466 1.104 . . . . 0.0 110.978 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -85.66 -36.01 20.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 0.735 . . . . 0.0 109.336 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.731 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.7 t80 -59.59 -55.76 30.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -38.55 -36.51 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.7 ttt180 -66.6 -46.12 76.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.148 . . . . 0.0 110.273 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.731 HD12 ' HA ' ' A' ' 17' ' ' PHE . 16.0 mt -60.32 -46.02 95.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.569 ' HA ' HD22 ' A' ' 68' ' ' LEU . 15.9 p -57.32 -54.72 43.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.027 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -54.79 -59.69 9.88 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 0.0 110.996 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.802 ' HB3' HD21 ' B' ' 628' ' ' LEU . 0.2 OUTLIER -52.03 -50.56 61.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 0.786 . . . . 0.0 109.303 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 1.037 HD23 HD11 ' A' ' 68' ' ' LEU . 11.1 tp -53.26 -36.13 60.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HB2' ' NZ ' ' A' ' 65' ' ' LYS . 3.5 ttpp -76.37 -41.9 46.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.1 m -56.41 -44.17 80.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.429 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -70.63 -44.57 66.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.44 ' CD1' ' HE3' ' A' ' 65' ' ' LYS . 32.6 mt -58.17 -39.62 73.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.05 -41.07 74.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 63.5 mt-30 -56.41 -45.48 80.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.325 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.843 HG21 HD21 ' B' ' 669' ' ' LEU . 38.3 t -64.77 -53.56 40.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.177 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -45.99 -44.94 15.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.61 -53.0 10.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.746 HG23 ' HB1' ' B' ' 614' ' ' ALA . 1.0 OUTLIER -52.67 -45.32 66.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.355 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.782 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.85 -33.69 50.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.84 -47.75 18.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.537 1.148 . . . . 0.0 111.043 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.419 ' O ' HG13 ' B' ' 611' ' ' ILE . 14.1 m -65.76 -33.3 75.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 0.772 . . . . 0.0 109.981 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.523 ' O ' ' CD1' ' A' ' 42' ' ' TRP . 1.1 mm? -67.89 -64.39 0.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 109.354 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.782 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -52.35 -25.59 10.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.293 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.16 1.48 86.45 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.487 1.117 . . . . 0.0 110.969 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.594 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.1 OUTLIER -145.58 105.1 3.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 0.758 . . . . 0.0 110.319 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 62.4 m95 -163.77 166.39 22.09 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.78 -49.82 3.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 179.939 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -170.49 -81.65 0.05 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.439 1.087 . . . . 0.0 110.966 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -56.12 -62.8 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 109.274 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -49.89 -26.03 3.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.346 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.61 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.6 -68.41 1.64 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.509 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 51.0 p -57.78 -29.22 64.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 0.789 . . . . 0.0 110.416 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.694 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -67.1 -49.25 65.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.76 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.06 -61.8 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.729 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.5 OUTLIER -39.78 -35.85 0.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.509 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -77.72 -46.84 20.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -53.75 -58.73 6.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.76 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -53.18 -55.72 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.729 HG23 ' O ' ' A' ' 51' ' ' GLN . 7.7 t -42.51 -56.12 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -59.0 -51.08 71.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.758 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.49 -36.17 66.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 111.004 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.507 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 12.8 mt-30 -60.33 -58.23 9.39 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.515 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.6 mm-40 -55.05 -27.71 46.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.486 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -81.66 -27.43 34.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 0.0 109.287 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.492 ' O ' ' HD2' ' A' ' 65' ' ' LYS . . . -59.03 -60.34 4.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.672 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -51.88 -46.54 64.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.613 ' HG2' HG22 ' B' ' 661' ' ' THR . 1.7 tppt? -55.43 -34.9 64.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.563 1.165 . . . . 0.0 109.295 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -39.53 63.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.492 ' HD2' ' O ' ' A' ' 61' ' ' ALA . 1.0 OUTLIER -62.44 -36.16 81.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.408 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.0 OUTLIER -66.52 -52.62 43.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.427 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 1.0 OUTLIER -64.46 -26.71 68.56 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 110.302 -179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 1.037 HD11 HD23 ' A' ' 24' ' ' LEU . 5.9 mt -74.35 -54.07 8.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.489 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -62.98 -51.71 65.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.524 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.2 pt-20 -50.45 -47.57 56.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.538 1.149 . . . . 0.0 110.373 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.655 HG23 ' HH2' ' B' ' 643' ' ' TRP . 88.5 mt -68.23 -49.83 63.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.7 p -60.73 -21.78 63.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.03 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 69' ' ' ASP . 13.0 m -92.19 -32.36 15.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -49.5 -54.54 17.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.695 HG23 HD13 ' A' ' 10' ' ' LEU . 1.6 mp -62.16 -48.01 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.46 -37.87 40.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -81.14 -17.43 49.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.22 -25.26 67.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.91 18.43 6.41 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.49 1.119 . . . . 0.0 110.977 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.713 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 3.1 t -83.85 90.31 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 0.773 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -144.18 10.85 1.52 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.605 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 12.9 p90 -152.49 86.98 1.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 110.962 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.534 ' CB ' ' HB3' ' A' ' 11' ' ' ALA . 9.5 t -143.16 -55.34 0.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -85.47 12.91 7.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.574 1.171 . . . . 0.0 110.298 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -76.53 56.57 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 90' ' ' GLN . 1.0 OUTLIER -137.85 -59.15 0.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.251 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.66 -41.78 95.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.305 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -56.71 -61.96 2.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.28 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -90.85 22.57 3.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.263 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' ASP . 4.9 tp60 -39.54 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 110.357 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -98.31 -72.71 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -126.49 -75.22 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.302 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.754 HD12 ' N ' ' A' ' 94' ' ' SER . 2.7 pp -121.3 -65.65 1.12 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.754 ' N ' HD12 ' A' ' 93' ' ' LEU . 11.6 m -148.8 30.99 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 109.993 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 78.7 p -39.86 -27.58 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.977 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 94' ' ' SER . 1.1 tt0 -87.82 28.76 0.98 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.605 ' N ' ' O ' ' A' ' 94' ' ' SER . 12.7 tpt -124.09 106.99 10.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 111.009 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 173.98 148.86 6.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.486 1.117 . . . . 0.0 110.945 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 97.8 m-85 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.433 0.725 . . . . 0.0 111.055 179.959 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.527 0.204 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.1 m -61.96 -49.63 75.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 0.0 110.411 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -141.44 110.35 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 110.293 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -50.85 -46.46 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.308 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -41.39 -52.19 3.59 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.763 ' CE3' HG21 ' B' ' 611' ' ' ILE . 17.7 p-90 -153.36 100.77 2.47 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.423 ' OD1' ' N ' ' B' ' 610' ' ' GLY . 25.3 t-20 -71.03 132.13 44.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.284 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.416 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 2.4 m-85 -62.7 -54.18 43.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.999 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -63.69 -12.15 31.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.087 . . . . 0.0 109.299 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.747 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -92.47 -58.52 1.35 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.04 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.763 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -65.9 -20.56 27.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.277 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.416 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 2.5 tp10 -77.5 -57.29 3.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -76.73 -16.62 59.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.345 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.747 ' HB2' ' O ' ' B' ' 610' ' ' GLY . . . -50.94 -51.38 52.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.659 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -54.09 -51.68 63.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.69 -30.45 43.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -74.53 -41.22 60.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.133 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.845 HG13 HG21 ' B' ' 676' ' ' ILE . 32.2 mm -58.33 -45.1 89.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -56.11 -66.36 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.72 -31.17 45.27 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -75.97 -37.31 58.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.4 t -59.46 -54.98 26.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 51.8 p -62.76 -36.98 84.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.413 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.485 ' O ' HD12 ' B' ' 628' ' ' LEU . 38.2 m -51.49 -43.12 62.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.614 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -72.41 -35.33 51.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.273 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.3 t-160 -61.63 -47.85 83.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.605 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.22 -37.58 61.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.82 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.8 mt -56.1 -52.12 65.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.646 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -60.87 -35.61 77.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.287 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.61 -33.37 75.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -77.37 -39.89 45.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.314 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.466 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.45 -39.11 51.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.07 -37.0 19.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 0.76 . . . . 0.0 109.315 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -69.3 -31.28 69.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.252 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.536 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -79.27 -18.99 51.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.023 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -64.99 -52.22 57.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.424 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -71.01 -30.72 67.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.365 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 12.0 mtmt -78.54 -27.05 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.552 HD22 HG12 ' A' ' 75' ' ' ILE . 17.4 mt -93.6 -13.8 27.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.674 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.22 -42.44 14.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.848 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -54.23 -29.4 46.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.565 ' HA ' HD11 ' A' ' 10' ' ' LEU . . . -63.74 -27.72 69.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.996 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.3 m-90 -83.86 -38.51 21.07 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 134.7 65.9 0.07 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.473 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 84.76 143.66 6.31 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.415 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.0 p -77.83 -23.49 48.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.994 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -94.67 30.73 7.52 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -112.51 150.73 30.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 0.793 . . . . 0.0 109.987 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.73 -29.84 70.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -54.13 -74.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.674 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 6.0 t80 -49.38 -34.48 16.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 1.9 mm-40 -55.57 -53.2 59.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.133 . . . . 0.0 110.284 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.474 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -57.16 -24.78 52.45 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.996 HG21 ' NE1' ' B' ' 643' ' ' TRP . 39.0 t -80.18 -44.25 22.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 0.769 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.567 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -51.69 -52.04 51.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 -179.942 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.474 ' NE2' ' HA2' ' B' ' 653' ' ' GLY . 1.0 OUTLIER -63.85 -36.74 84.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.264 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.6 OUTLIER -65.8 -29.72 70.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.794 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 63.1 t-105 -75.53 -53.51 8.52 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 0.936 ' O ' HG22 ' B' ' 663' ' ' THR . 42.1 t0 -62.08 -32.3 72.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . . . . . . . . . . . -52.33 -88.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.613 HG22 ' HG2' ' A' ' 63' ' ' LYS . 55.3 p -50.6 -25.89 4.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 110.416 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.794 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.29 -84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 0.936 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.2 OUTLIER -46.17 -26.36 0.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.444 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.486 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 7.9 tp10 -65.22 -48.78 72.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.905 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -80.07 -25.11 40.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -71.32 -46.12 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.488 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -68.89 -40.55 79.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.758 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.56 -38.73 88.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.843 HD21 HG21 ' A' ' 31' ' ' VAL . 2.7 mt -67.23 -47.7 70.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -61.54 -54.56 41.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.7 t30 -58.59 -31.24 67.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.722 ' HG ' HD12 ' B' ' 676' ' ' ILE . 0.2 OUTLIER -73.58 -45.22 54.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.716 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -73.55 -21.06 60.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' B' ' 670' ' ' GLN . 1.8 mtt180 -69.5 -31.49 69.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.694 HG21 ' HB3' ' A' ' 49' ' ' ALA . 39.5 m -105.65 -9.17 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.389 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.845 HG21 HG13 ' B' ' 618' ' ' ILE . 11.3 mt -98.36 -55.93 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.659 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 72.9 p -44.99 -31.7 1.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.975 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.607 ' OE1' ' CE1' ' B' ' 694' ' ' PHE . 20.0 pt-20 -59.33 -24.85 63.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.287 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.487 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -43.8 -26.68 0.27 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.446 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -38.3 -82.1 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.48 1.112 . . . . 0.0 111.018 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.473 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 32.2 tp60 -120.8 -38.78 2.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 110.293 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.479 ' O ' ' N ' ' B' ' 684' ' ' ALA . . . -38.04 -73.52 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.423 ' C ' ' O ' ' B' ' 682' ' ' ALA . 1.2 tmt? -35.71 -31.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.955 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.479 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -86.15 -49.88 7.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.468 ' N ' ' O ' ' B' ' 682' ' ' ALA . 63.8 m -48.65 -85.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -163.42 154.04 16.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.094 . . . . 0.0 110.409 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.07 113.0 1.35 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 82.54 21.81 59.45 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.517 1.136 . . . . 0.0 110.969 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 30.9 t30 -47.89 -52.49 19.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 0.789 . . . . 0.0 109.281 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.518 HG23 ' O ' ' B' ' 690' ' ' VAL . 21.6 m -105.86 110.9 32.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.492 HG22 ' O ' ' B' ' 691' ' ' THR . 66.6 m -87.68 18.5 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 110.425 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -88.52 -56.98 1.91 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.971 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.421 ' O ' ' O ' ' B' ' 674' ' ' ARG . 0.0 OUTLIER -105.39 32.49 4.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 111.003 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.607 ' CE1' ' OE1' ' B' ' 678' ' ' GLU . 0.4 OUTLIER -117.12 92.03 3.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.969 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -129.88 -63.67 0.9 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 9.3 mtp -76.57 76.59 3.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.557 1.161 . . . . 0.0 110.978 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.484 ' CG ' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -99.89 -32.09 11.16 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.331 179.964 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.812 HG22 ' HB1' ' B' ' 641' ' ' ALA . 44.1 p -108.24 -4.75 17.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.457 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.488 ' CG ' ' HB ' ' A' ' 9' ' ' THR . 9.9 p-10 -35.54 124.28 0.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -47.64 -27.4 1.87 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.92 96.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.488 ' HB ' ' CG ' ' A' ' 6' ' ' ASP . 1.1 t -75.32 -41.9 55.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.362 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.732 HD22 ' HB2' ' B' ' 642' ' ' ALA . 28.3 mt -60.54 -41.44 94.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.545 ' HB3' ' OG ' ' A' ' 83' ' ' SER . . . -72.2 -29.13 63.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tm0? -68.3 -33.18 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.251 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 49.1 mm-40 -98.14 -43.4 7.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.57 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -54.42 -45.99 73.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -54.37 -35.99 56.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.553 1.158 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 9.4 m-20 -74.93 -35.83 62.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 0.754 . . . . 0.0 109.342 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.761 ' HA ' HD12 ' A' ' 20' ' ' ILE . 88.1 t80 -64.53 -52.66 56.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 111.018 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -40.26 -34.62 0.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.5 -40.8 66.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.761 HD12 ' HA ' ' A' ' 17' ' ' PHE . 19.5 mt -64.06 -46.06 94.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.465 ' O ' HD21 ' A' ' 68' ' ' LEU . 0.3 OUTLIER -59.48 -51.42 69.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.005 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -58.42 -57.3 20.59 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.491 1.119 . . . . 0.0 111.004 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.518 ' CB ' HD21 ' B' ' 628' ' ' LEU . 29.0 m-20 -53.42 -52.74 58.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.788 ' HA ' HD13 ' B' ' 628' ' ' LEU . 12.9 tp -49.43 -42.64 43.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.353 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.459 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -69.64 -36.4 76.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.443 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 1.3 m -60.58 -52.79 63.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 110.41 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.58 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -58.28 -50.8 72.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.785 HG21 ' HE2' ' A' ' 65' ' ' LYS . 5.5 mt -52.28 -39.9 29.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.06 -41.09 97.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.447 ' HB2' ' ND2' ' B' ' 621' ' ' ASN . 42.8 mm-40 -57.34 -47.4 81.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.329 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 1.003 HG21 HD21 ' B' ' 669' ' ' LEU . 32.6 t -61.91 -55.52 23.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.436 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 0.8 OUTLIER -46.01 -38.03 7.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -80.95 -54.73 5.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.561 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.66 -41.1 66.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.397 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.532 ' O ' ' HG2' ' A' ' 39' ' ' GLN . . . -51.26 -35.28 36.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -44.56 -52.68 7.38 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.541 1.15 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 35.3 m -60.12 -27.79 67.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 0.782 . . . . 0.0 109.975 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.706 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -79.14 -69.94 0.54 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.846 ' CD ' HG11 ' A' ' 54' ' ' VAL . 7.0 mm-40 -51.31 -33.06 27.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.594 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -80.77 2.14 80.74 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.454 1.097 . . . . 0.0 111.026 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.774 ' HB3' HD12 ' B' ' 611' ' ' ILE . 0.0 OUTLIER -147.89 109.09 4.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 110.336 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.69 ' CZ3' ' HB1' ' A' ' 46' ' ' ALA . 75.1 m95 -163.29 179.23 7.53 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 108.017 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -121.13 -47.25 2.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -166.29 -94.75 0.1 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -46.53 -65.71 0.51 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 0.771 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.69 ' HB1' ' CZ3' ' A' ' 42' ' ' TRP . . . -49.27 -25.44 2.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.636 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -64.96 -70.61 1.04 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.506 1.129 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.514 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.2 OUTLIER -60.36 -41.88 94.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 0.779 . . . . 0.0 110.419 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.922 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -50.11 -48.78 53.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.798 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.11 -63.62 1.35 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.466 ' CD ' ' C ' ' A' ' 51' ' ' GLN . 0.1 OUTLIER -40.49 -36.58 0.58 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.107 . . . . 0.0 110.298 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -73.15 -50.05 24.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.422 ' CB ' ' HA ' ' B' ' 672' ' ' LEU . . . -53.45 -58.89 5.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.846 HG11 ' CD ' ' A' ' 39' ' ' GLN . 0.1 OUTLIER -53.63 -38.84 35.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.45 HG21 HE22 ' A' ' 51' ' ' GLN . 1.3 t -57.43 -56.09 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.403 ' N ' HG12 ' A' ' 55' ' ' VAL . 1.4 mtp85 -62.38 -51.6 66.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.714 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -55.65 -37.24 67.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.2 mm-40 -60.75 -59.62 5.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.477 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 24.0 mm-40 -54.13 -28.27 38.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.623 ' HB1' ' NE2' ' A' ' 64' ' ' GLN . . . -81.68 -27.91 33.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.508 ' O ' ' CE ' ' A' ' 65' ' ' LYS . . . -59.82 -35.38 74.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.534 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -77.97 -57.56 3.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.584 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.5 OUTLIER -49.34 -34.51 16.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.256 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.7 ' N ' ' OE1' ' A' ' 64' ' ' GLN . 0.0 OUTLIER -76.48 -42.07 44.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.268 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.785 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -61.03 -30.84 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 21.5 tp60 -71.99 -56.21 6.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.489 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -65.57 -25.84 67.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.773 HD12 ' HZ3' ' B' ' 658' ' ' TRP . 28.5 tp -72.31 -42.93 64.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -76.8 -49.78 15.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.49 1.118 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.4 pt-20 -46.07 -47.99 17.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.527 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 26.5 mt -64.99 -37.87 81.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -67.85 -26.05 65.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.995 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 1.4 m -91.78 -26.16 18.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 110.432 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -59.24 -25.15 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.585 HD12 HD22 ' B' ' 639' ' ' LEU . 13.8 mm -68.9 -54.09 22.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.926 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -50.79 -27.45 7.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 110.294 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -77.14 -25.93 52.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.496 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -64.28 -23.48 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.49 18.8 6.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.521 1.138 . . . . 0.0 110.972 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.517 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 1.9 t -87.9 91.34 3.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 0.748 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.6 tt0 -142.43 10.37 1.87 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.567 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 6.2 p90 -159.61 86.19 0.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.545 ' OG ' ' HB3' ' A' ' 11' ' ' ALA . 5.8 t -143.02 -56.94 0.42 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.997 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.6 18.09 4.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 110.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -79.39 56.26 2.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.259 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.451 ' OD1' ' CB ' ' A' ' 89' ' ' GLN . 1.2 t0 -107.23 41.13 1.54 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' GLN . 0.4 OUTLIER -41.0 -50.03 3.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -46.81 -40.5 13.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.451 ' CB ' ' OD1' ' A' ' 86' ' ' ASP . 2.4 tt0 -82.03 -28.06 32.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 110.277 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -82.98 -6.93 59.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.13 . . . . 0.0 110.352 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' GLU . 2.0 tp60 -42.83 -61.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -126.0 -80.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 109.315 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.557 HD12 ' H ' ' A' ' 94' ' ' SER . 0.5 OUTLIER -121.52 -81.06 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.605 ' O ' ' N ' ' A' ' 97' ' ' MET . 80.6 p -147.94 31.88 0.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 109.998 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . 0.42 ' C ' ' O ' ' A' ' 94' ' ' SER . 0.1 OUTLIER -37.0 -29.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 110.042 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . 0.517 ' N ' ' O ' ' A' ' 94' ' ' SER . 6.5 tp60 -84.44 29.63 0.58 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.605 ' N ' ' O ' ' A' ' 94' ' ' SER . 0.0 OUTLIER -84.28 157.32 21.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -115.47 54.62 0.57 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.531 1.144 . . . . 0.0 110.974 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.493 0.761 . . . . 0.0 110.98 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 13.0 mmt . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.472 0.177 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 1.5 t -46.47 -42.04 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 110.411 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -143.03 112.51 6.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 110.276 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 15.4 tt0 -77.25 -36.19 54.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -44.98 -36.66 3.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.287 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.594 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 0.3 OUTLIER -141.74 91.37 2.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 108.0 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.427 ' O ' ' OD1' ' B' ' 607' ' ' ASN . 6.4 p30 -41.05 97.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.336 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.539 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 1.2 p90 -67.1 -21.69 65.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 110.99 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -66.51 -10.41 44.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.268 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -99.27 -64.41 0.83 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.512 1.133 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.774 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.2 OUTLIER -56.55 -34.5 41.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.491 0.759 . . . . 0.0 109.319 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.539 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 4.7 tt0 -55.52 -34.49 64.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.333 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.85 -17.75 37.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -61.36 -52.97 62.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.514 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.66 -47.8 79.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.8 -29.87 55.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.956 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.507 ' HB3' HG21 ' A' ' 34' ' ' THR . . . -74.59 -41.42 60.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.88 HG13 HG21 ' B' ' 676' ' ' ILE . 32.2 mm -59.4 -44.58 92.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -55.98 -53.51 56.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -62.46 -39.72 98.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.485 1.116 . . . . 0.0 111.031 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 11.5 m120 -69.86 -36.1 75.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.85 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.9 t -59.39 -54.04 39.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 62.8 p -61.31 -38.6 87.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.399 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.469 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.5 OUTLIER -51.32 -47.68 62.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.048 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.614 HD13 HD11 ' B' ' 669' ' ' LEU . 1.1 mp -72.22 -30.86 37.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -59.69 -46.86 87.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.598 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 12.7 m -80.62 -47.96 13.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.983 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.788 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.5 mt -43.36 -54.67 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.552 HD11 ' CB ' ' B' ' 662' ' ' ALA . 0.7 OUTLIER -51.94 -44.19 63.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -66.59 -25.47 66.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . 0.49 ' C ' HD13 ' A' ' 20' ' ' ILE . 1.5 mt-10 -74.63 -46.47 38.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.332 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.48 ' N ' HG21 ' A' ' 20' ' ' ILE . . . -72.43 -36.01 59.48 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.498 1.124 . . . . 0.0 110.976 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.67 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 2.7 tptt -54.94 -32.98 61.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 0.774 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 5.9 mm-40 -72.39 -25.77 61.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.625 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -88.89 -18.33 27.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 109.97 -179.927 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.88 -52.04 61.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -29.2 66.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.362 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 28.3 mtmt -80.66 -24.19 39.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.651 ' O ' ' HB3' ' B' ' 642' ' ' ALA . 16.9 mt -99.26 -8.84 24.42 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.613 ' HB1' ' HA ' ' B' ' 646' ' ' SER . . . -45.2 -48.16 12.54 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.812 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -52.28 -31.56 33.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.732 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -54.92 -27.58 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.913 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.1 m-90 -89.62 -24.98 21.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 108.021 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 150.62 -25.4 1.06 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 111.032 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.415 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 172.02 179.83 43.2 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.613 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.2 OUTLIER -106.71 67.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 0.776 . . . . 0.0 109.986 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 168.59 -30.84 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.458 1.099 . . . . 0.0 110.978 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.85 144.46 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 0.767 . . . . 0.0 110.021 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -50.16 -36.15 29.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.309 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.38 -73.68 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.519 ' CZ ' ' HG3' ' B' ' 655' ' ' GLN . 3.8 t80 -51.72 -33.69 35.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 110.998 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.439 ' O ' ' NE2' ' B' ' 656' ' ' GLN . 4.2 mt-30 -58.01 -54.11 50.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 110.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.94 -25.17 44.76 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.913 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.0 t -80.19 -45.42 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 109.34 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.553 ' NE2' ' CE ' ' B' ' 633' ' ' LYS . 0.4 OUTLIER -50.63 -49.93 55.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.657 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.4 OUTLIER -62.52 -35.81 80.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 54.7 mttt -67.79 -31.83 71.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.781 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 49.1 t-105 -74.38 -55.72 5.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 107.994 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.009 ' O ' HG22 ' B' ' 663' ' ' THR . 9.4 t70 -63.16 -33.75 76.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.657 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -56.82 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.625 ' O ' ' NE2' ' A' ' 64' ' ' GLN . 2.4 p -50.92 -24.09 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.373 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.781 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -60.37 -82.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.009 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.91 -23.72 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.401 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.545 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 23.6 tp10 -64.48 -50.71 66.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.917 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.1 tm? -78.31 -30.29 48.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.437 1.086 . . . . 0.0 109.344 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -65.62 -48.86 70.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.509 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.5 p30 -66.34 -40.15 89.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.714 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -61.86 -36.53 81.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 1.003 HD21 HG21 ' A' ' 31' ' ' VAL . 0.8 OUTLIER -69.6 -40.37 76.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.425 ' O ' ' N ' ' B' ' 674' ' ' ARG . 2.5 mt-30 -65.16 -50.95 63.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.327 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 23.0 t30 -61.88 -31.24 71.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.755 ' HG ' HD12 ' B' ' 676' ' ' ILE . 1.8 tp -73.89 -49.1 26.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.337 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.728 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -70.98 -19.61 62.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.991 ' NH1' ' HB3' ' B' ' 695' ' ' ALA . 2.6 mtm180 -70.22 -33.25 71.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.922 HG21 ' HB3' ' A' ' 49' ' ' ALA . 99.7 m -104.86 -11.33 16.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.88 HG21 HG13 ' B' ' 618' ' ' ILE . 8.8 mt -94.91 -56.32 5.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.514 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 70.4 p -42.89 -34.22 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 109.962 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.613 ' O ' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -63.28 -32.34 73.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 110.267 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.577 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.06 -29.52 0.23 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.152 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.23 -82.67 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.503 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 1.4 mt-30 -115.62 -30.08 6.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 0.781 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' B' ' 678' ' ' GLU . . . -39.17 -71.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.246 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.416 ' CE ' ' HA ' ' B' ' 683' ' ' MET . 0.0 OUTLIER -38.14 -29.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.951 -179.941 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -87.34 -46.9 9.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.472 ' N ' ' O ' ' B' ' 682' ' ' ALA . 34.1 m -51.81 -88.83 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 109.984 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -173.63 157.38 3.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -77.91 121.46 24.18 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.304 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 78.91 10.66 85.98 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.495 1.122 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -85.96 -53.48 5.07 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 0.751 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.502 HG23 ' CE1' ' B' ' 694' ' ' PHE . 4.8 m -78.26 119.38 27.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 3.6 m -122.92 -45.96 2.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -49.42 -59.59 7.01 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.45 1.094 . . . . 0.0 110.984 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.37 -49.07 46.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 0.805 . . . . 0.0 111.031 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.579 ' CE1' ' HB3' ' B' ' 678' ' ' GLU . 7.3 m-85 -65.44 162.12 18.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 111.03 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . 0.991 ' HB3' ' NH1' ' B' ' 674' ' ' ARG . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -127.81 -66.84 0.85 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 110.316 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.446 ' HA ' ' OD2' ' A' ' 6' ' ' ASP . 0.7 OUTLIER -125.12 86.27 2.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 0.0 110.985 -179.975 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.14 -66.76 0.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.338 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.898 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 0.1 OUTLIER -119.2 -2.52 10.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.39 180.0 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.57 ' OD2' ' N ' ' A' ' 6' ' ' ASP . 0.1 OUTLIER -35.1 132.16 0.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.483 ' HB3' ' CZ ' ' A' ' 82' ' ' TYR . . . -46.41 -34.95 5.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.67 -44.61 93.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.474 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -72.46 -50.66 24.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 110.416 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.621 HD22 ' HB2' ' B' ' 642' ' ' ALA . 44.0 mt -54.49 -50.83 66.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.521 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -61.12 -27.95 68.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 109.316 179.938 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -65.17 -39.79 93.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.298 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 56.4 mm-40 -96.37 -42.66 8.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.618 ' CB ' HG21 ' A' ' 75' ' ' ILE . . . -53.66 -49.78 67.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -51.25 -31.96 28.16 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.143 . . . . 0.0 110.994 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.2 m-20 -77.7 -35.31 52.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 0.799 . . . . 0.0 109.342 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.704 ' HA ' HD12 ' A' ' 20' ' ' ILE . 91.6 t80 -67.12 -56.17 11.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.421 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.7 OUTLIER -37.26 -34.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -70.84 -47.88 56.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.542 1.151 . . . . 0.0 110.255 -179.948 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.704 HD12 ' HA ' ' A' ' 17' ' ' PHE . 22.8 mt -56.32 -48.53 79.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.479 ' CB ' ' HG ' ' A' ' 68' ' ' LEU . 3.4 m -57.47 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -53.46 -56.16 21.19 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.602 ' CB ' HD21 ' B' ' 628' ' ' LEU . 1.0 OUTLIER -57.16 -44.39 83.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 0.772 . . . . 0.0 109.286 -179.996 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.838 HD13 ' HB3' ' B' ' 628' ' ' LEU . 13.7 tp -50.83 -38.14 47.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.94 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.845 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.2 OUTLIER -72.15 -41.54 66.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.487 HG22 HE22 ' A' ' 27' ' ' GLN . 1.6 m -55.13 -50.16 69.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.594 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -62.86 -50.79 69.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.548 HG21 ' NZ ' ' A' ' 65' ' ' LYS . 82.1 mt -52.5 -43.29 41.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -63.2 -40.53 97.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.451 ' HG2' ' O ' ' A' ' 26' ' ' THR . 13.1 mm-40 -54.99 -52.68 62.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.835 HG21 HD21 ' B' ' 669' ' ' LEU . 45.3 t -61.32 -58.92 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.409 ' CD ' ' OE1' ' A' ' 58' ' ' GLN . 6.7 mt-10 -45.42 -35.96 4.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.33 -54.69 5.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.998 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.686 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.76 -42.71 68.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 110.467 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.806 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -51.81 -22.64 3.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -53.5 -52.39 41.74 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.568 1.167 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.03 -20.91 66.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 0.781 . . . . 0.0 109.999 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.657 HD23 ' HA ' ' A' ' 35' ' ' ALA . 1.1 mm? -80.12 -68.92 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.806 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.88 -22.52 10.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 110.35 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.43 ' C ' ' HG3' ' A' ' 41' ' ' GLN . . . -88.78 -1.16 80.61 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.481 1.113 . . . . 0.0 110.99 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.746 ' OE1' HG21 ' B' ' 611' ' ' ILE . 22.5 mt-30 -150.36 111.42 4.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 0.759 . . . . 0.0 110.35 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.604 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 66.8 m95 -162.11 152.77 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.153 . . . . 0.0 107.982 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -142.59 76.76 1.55 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.33 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 128.49 -155.24 20.39 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.504 1.127 . . . . 0.0 110.987 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -59.57 -24.54 63.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.402 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -51.78 -32.81 32.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.604 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.99 -68.9 1.49 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.424 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 19.6 p -53.1 -27.66 21.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 0.798 . . . . 0.0 110.377 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.826 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -70.13 -50.71 37.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.771 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.11 -60.39 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.51 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.0 OUTLIER -39.49 -35.2 0.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.302 -179.995 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.443 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -81.3 -44.79 17.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.595 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -54.62 -59.37 4.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.771 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.29 -37.54 36.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.51 HG23 ' O ' ' A' ' 51' ' ' GLN . 1.7 t -57.76 -55.64 20.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 3.5 mtt-85 -62.18 -50.65 70.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.662 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.3 OUTLIER -54.9 -36.96 65.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.45 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 4.8 mm-40 -61.71 -55.53 29.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.457 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 3.5 mm-40 -56.14 -27.78 55.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.535 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -81.39 -29.11 34.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 1.013 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.38 -46.39 83.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.52 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 1.8 m-80 -60.31 -50.77 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -49.24 -41.76 38.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.532 ' OE1' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -69.78 -42.43 73.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 1.013 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -55.85 -35.14 66.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.431 ' O ' ' HB3' ' A' ' 70' ' ' GLU . 0.7 OUTLIER -69.56 -56.07 8.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.433 ' HA ' ' CD ' ' A' ' 70' ' ' GLU . 2.2 mp0 -60.06 -25.54 65.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.845 HD23 ' HD3' ' A' ' 25' ' ' LYS . 3.7 tp -69.35 -56.29 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.4 OUTLIER -67.05 -52.24 44.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.531 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -44.73 -47.85 10.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.531 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 76.5 mt -73.55 -40.36 55.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.418 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -62.98 -27.46 69.42 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.031 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.493 ' N ' ' O ' ' A' ' 69' ' ' ASP . 0.9 OUTLIER -91.69 -31.19 15.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 110.413 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.446 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.1 m-80 -51.91 -29.61 20.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.618 HG21 ' CB ' ' A' ' 14' ' ' ALA . 17.8 mm -68.82 -53.34 27.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.1 mtm180 -53.91 -24.15 15.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.309 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -79.33 -26.03 42.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.277 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.529 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -66.85 -19.67 65.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.952 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.69 14.62 8.6 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.521 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.0 t -89.46 90.33 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.368 179.941 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -138.32 8.7 2.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.559 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 23.4 p90 -146.8 92.85 2.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.414 ' HB2' ' CB ' ' A' ' 11' ' ' ALA . 11.4 t -138.82 -46.18 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.977 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 1.5 mtt180 -87.86 14.41 8.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.142 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -49.23 -23.74 1.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -88.9 42.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -83.63 8.23 14.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.168 . . . . 0.0 110.311 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.3 mp0 -59.82 -29.52 68.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.317 179.961 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 3.9 mp0 -89.55 21.8 3.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.313 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -74.68 -15.7 60.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.45 -80.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 110.299 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.71 -81.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.585 1.178 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.761 HD13 ' N ' ' A' ' 94' ' ' SER . 2.8 tm? -121.79 -82.59 0.65 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.761 ' N ' HD13 ' A' ' 93' ' ' LEU . 1.7 m -125.14 28.66 6.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.493 1.12 . . . . 0.0 109.999 -179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -39.65 -40.33 0.89 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.009 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 25.4 tp60 -93.59 -26.33 17.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . 0.471 ' HB2' ' CB ' ' A' ' 94' ' ' SER . 0.3 OUTLIER -74.7 172.36 12.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 110.991 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -73.52 151.69 45.21 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 88.0 t80 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 111.001 179.975 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 11.2 mmt . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.458 0.17 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 7.4 t -47.21 -24.99 0.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.44 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 34.1 mt-10 -154.54 114.77 3.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.269 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 17.5 mt-30 -63.55 -32.77 74.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -51.89 -28.45 16.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.585 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 14.8 p-90 -172.22 94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.595 ' O ' HG22 ' B' ' 611' ' ' ILE . 3.3 p30 -65.85 87.67 0.1 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.125 . . . . 0.0 109.343 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.582 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 16.9 t80 -48.78 -53.44 19.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -57.55 -17.08 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -90.84 -61.94 1.26 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.746 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -59.7 -22.25 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.487 0.757 . . . . 0.0 109.313 179.966 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.427 ' OE1' ' CZ ' ' B' ' 608' ' ' PHE . 0.6 OUTLIER -63.43 -52.76 60.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.302 -179.963 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -73.79 -20.95 60.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -52.89 -49.85 65.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.772 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -57.5 -52.27 66.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.12 -31.32 41.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -71.79 -33.34 68.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.836 HG13 HG21 ' B' ' 676' ' ' ILE . 46.3 mm -66.44 -47.45 83.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -51.49 -66.16 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.84 -31.55 24.34 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.469 1.105 . . . . 0.0 111.015 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.639 ' HB3' HG23 ' A' ' 31' ' ' VAL . 7.3 m120 -77.3 -32.28 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 0.772 . . . . 0.0 109.354 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.774 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.9 t -63.63 -56.19 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 70.0 p -62.92 -34.44 77.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.566 ' O ' HD12 ' B' ' 628' ' ' LEU . 4.9 m -51.9 -45.22 64.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 110.014 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.589 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.55 -37.91 71.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.979 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 14.6 t-160 -60.58 -47.68 85.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.54 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.7 m -75.29 -35.41 61.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 -179.936 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.838 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.2 mt -58.9 -48.44 81.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.682 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -66.31 -34.53 78.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.38 -32.48 74.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 31.3 mm-40 -78.14 -39.14 42.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.268 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.439 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -74.25 -39.22 44.6 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.518 1.136 . . . . 0.0 110.949 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -49.61 -36.17 23.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.758 . . . . 0.0 109.318 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -70.06 -29.02 65.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.166 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.913 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -82.58 -19.95 37.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -52.02 65.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.42 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -69.53 -28.78 66.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.386 -179.982 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . . . . . . . . . 10.9 mtmt -78.55 -32.48 47.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.913 HD22 ' O ' ' B' ' 635' ' ' SER . 0.1 OUTLIER -90.14 -13.4 35.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.282 -179.977 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.587 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.4 -41.17 13.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.898 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -56.1 -30.03 61.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.621 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -62.19 -24.25 67.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.962 ' NE1' HG21 ' B' ' 654' ' ' VAL . 17.6 m-90 -87.91 5.65 39.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 107.972 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 89.56 53.59 2.41 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.562 1.164 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.465 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 107.6 163.09 21.55 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -101.42 -14.39 17.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 0.749 . . . . 0.0 109.968 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -104.55 17.22 46.98 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.956 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.57 138.06 34.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 0.769 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -52.33 -28.93 21.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 110.277 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -52.46 -71.95 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.587 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 3.0 t80 -50.25 -36.7 32.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -55.99 -53.33 58.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -57.66 -23.7 50.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.14 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.962 HG21 ' NE1' ' B' ' 643' ' ' TRP . 44.5 t -80.15 -44.6 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 0.782 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.505 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.92 -46.61 52.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.609 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.71 -37.4 86.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.997 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 68.4 mttt -65.74 -32.38 73.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.24 -179.961 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.829 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 67.3 t-105 -72.28 -57.51 4.16 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.027 ' O ' HG22 ' B' ' 663' ' ' THR . 12.5 t70 -62.3 -30.94 71.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -179.944 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.609 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -52.64 -89.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.43 ' O ' ' HB3' ' B' ' 664' ' ' GLU . 73.0 p -51.31 -24.69 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.424 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.829 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -54.97 -83.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.027 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.74 -26.3 0.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 110.367 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.535 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.9 tp10 -64.74 -49.94 68.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.913 ' CD1' HD12 ' B' ' 669' ' ' LEU . 1.7 tm? -78.08 -27.93 48.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -69.73 -50.83 39.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.495 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.6 m-20 -60.56 -53.15 60.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.662 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -49.61 -44.92 47.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 -180.0 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.913 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.4 OUTLIER -60.72 -39.48 88.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.8 mt-30 -63.24 -50.64 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 110.323 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . 0.43 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 10.1 t30 -72.46 -25.55 61.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.595 ' HA ' ' HB1' ' A' ' 53' ' ' ALA . 1.2 tm? -76.47 -42.33 44.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.714 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -83.02 -17.83 41.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.3 mmt85 -71.35 -27.53 63.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.342 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.826 HG21 ' CB ' ' A' ' 49' ' ' ALA . 51.7 m -103.95 -10.64 17.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.13 . . . . 0.0 110.417 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.836 HG21 HG13 ' B' ' 618' ' ' ILE . 10.9 mt -95.22 -55.11 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.772 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 29.3 t -47.15 -31.25 3.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.499 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -66.32 -22.45 66.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.86 -30.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -41.0 -84.08 0.01 OUTLIER Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.509 1.13 . . . . 0.0 110.995 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -121.5 -10.72 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 0.753 . . . . 0.0 110.316 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.499 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -99.23 22.23 10.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.463 ' SD ' HD11 ' B' ' 611' ' ' ILE . 2.4 ttp -58.69 -25.3 62.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 110.981 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -102.68 -52.52 3.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.406 ' O ' ' HB1' ' B' ' 682' ' ' ALA . 55.9 m -140.77 -95.42 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.996 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.477 ' HB ' ' CE2' ' B' ' 694' ' ' PHE . 14.6 t -172.25 130.18 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.374 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 169.43 111.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.12 -13.58 59.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -95.98 -65.04 1.0 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.342 179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.419 HG22 ' CG ' ' B' ' 693' ' ' MET . 2.0 p -174.57 134.13 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 95.3 m -119.49 -40.37 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.076 . . . . 0.0 110.433 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -46.53 -48.69 16.71 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.46 1.1 . . . . 0.0 111.033 179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.419 ' CG ' HG22 ' B' ' 690' ' ' VAL . 0.0 OUTLIER -66.57 -24.4 66.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 111.015 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.477 ' CE2' ' HB ' ' B' ' 686' ' ' THR . 0.1 OUTLIER -89.0 126.61 35.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.998 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.991 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 53.5 mt-10 -129.34 -60.01 1.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.318 179.95 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 1.3 ptt? -94.0 74.96 4.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 ttpm? -94.32 -57.33 2.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.426 1.079 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.903 HG22 ' HB1' ' B' ' 641' ' ' ALA . 62.4 p -94.81 -4.13 47.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.122 . . . . 0.0 110.449 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 5' ' ' THR . 0.4 OUTLIER -39.55 140.86 0.44 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.8 -32.74 74.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 179.973 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.78 -45.63 93.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.402 ' CG2' ' N ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -73.15 -46.06 53.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.402 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.849 ' HB3' HG21 ' A' ' 80' ' ' VAL . 13.5 mt -56.67 -43.15 80.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.542 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -68.66 -48.08 64.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -31.36 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.471 ' HG2' ' CD ' ' B' ' 638' ' ' LYS . 2.1 mp0 -92.29 -45.22 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.787 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -59.85 -51.55 69.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -49.76 -30.52 14.71 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.449 1.093 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -84.99 -28.57 25.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.585 ' O ' ' N ' ' A' ' 20' ' ' ILE . 87.9 t80 -72.18 -52.82 14.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 111.031 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -39.13 -38.4 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.145 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.42 -39.2 85.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.877 HD13 ' HG3' ' B' ' 631' ' ' GLU . 50.0 mt -65.1 -55.11 22.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.468 ' O ' HD21 ' A' ' 68' ' ' LEU . 2.9 m -53.67 -45.47 70.32 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -60.94 -53.06 48.27 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.131 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 31.2 m-20 -60.36 -33.51 72.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 0.748 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.666 HD11 HD22 ' B' ' 629' ' ' LEU . 4.1 mt -60.58 -44.81 95.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.882 ' HD3' HD23 ' A' ' 68' ' ' LEU . 0.9 OUTLIER -68.98 -42.21 76.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.519 HG22 HE21 ' A' ' 27' ' ' GLN . 1.1 m -52.2 -55.33 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 -179.945 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.519 HE21 HG22 ' A' ' 26' ' ' THR . 17.5 mm-40 -59.68 -43.61 93.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.089 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.593 HG21 ' HE2' ' A' ' 65' ' ' LYS . 30.0 mt -58.15 -40.09 75.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -68.23 -40.81 81.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.435 ' O ' ' HB ' ' A' ' 34' ' ' THR . 18.6 mm-40 -54.25 -48.81 70.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.939 HG21 HD21 ' B' ' 669' ' ' LEU . 28.5 t -63.68 -56.78 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -48.91 -35.94 16.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.277 -179.945 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.66 -55.82 4.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.003 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.485 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -54.85 -40.68 69.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.384 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.609 ' HA ' HD23 ' A' ' 38' ' ' LEU . . . -52.81 -19.58 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.98 -54.27 36.48 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 111.042 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 1.4 m -62.41 -17.19 58.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 0.786 . . . . 0.0 109.965 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.792 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -85.36 -70.07 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.34 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.83 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -53.19 -22.41 6.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.566 1.166 . . . . 0.0 110.292 179.957 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.449 ' C ' ' CG ' ' A' ' 41' ' ' GLN . . . -88.11 -0.37 83.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.501 1.126 . . . . 0.0 110.999 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.818 ' OE1' HG21 ' B' ' 611' ' ' ILE . 9.7 mt-30 -154.8 114.87 3.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 110.318 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 38' ' ' LEU . 71.3 m95 -163.17 -175.14 4.15 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.413 ' C ' ' CD ' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -166.58 140.32 4.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.4 -111.0 3.54 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -109.41 -17.29 13.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 0.797 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -48.98 -34.23 12.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.587 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -73.4 -67.09 1.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.567 1.167 . . . . 0.0 110.967 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 21.9 p -53.26 -27.53 22.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 0.794 . . . . 0.0 110.415 -179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.732 ' C ' HG21 ' B' ' 675' ' ' THR . . . -69.47 -53.66 18.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.884 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -75.66 -57.3 3.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.8 OUTLIER -37.97 -49.3 1.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.356 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -63.84 -49.08 74.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -56.14 -30.09 61.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.261 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.964 HG12 ' OE1' ' A' ' 58' ' ' GLN . 6.6 t -73.33 -53.3 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 12.8 t -49.68 -54.73 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.4 ttm180 -56.27 -51.54 67.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.471 ' HA ' ' HB1' ' B' ' 668' ' ' ALA . 1.1 t80 -56.54 -44.81 81.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.988 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.964 ' OE1' HG12 ' A' ' 54' ' ' VAL . 20.8 mt-30 -54.83 -57.56 11.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -52.36 -32.82 40.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.544 ' C ' HD23 ' B' ' 665' ' ' LEU . . . -73.01 -35.16 66.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.842 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -57.87 -34.14 69.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . . . . . . . . . 11.6 m-80 -69.44 -53.59 18.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.537 ' HB3' HG22 ' B' ' 661' ' ' THR . 14.6 mtpt -49.37 -42.86 43.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.451 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.2 OUTLIER -71.0 -44.23 66.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.96 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.726 ' HE2' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -52.89 -32.58 45.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.997 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.38 -57.11 4.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.284 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.458 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 0.1 OUTLIER -56.52 -24.07 43.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 110.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.882 HD23 ' HD3' ' A' ' 25' ' ' LYS . 4.6 tp -71.59 -60.96 1.96 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.437 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.0 OUTLIER -60.28 -50.83 72.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.946 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.508 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 3.3 pt-20 -48.51 -46.42 38.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.286 -179.961 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.508 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 89.7 mt -72.57 -52.15 24.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.267 -179.959 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.411 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 0.1 OUTLIER -54.11 -26.61 28.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.7 m -91.4 -28.64 17.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.387 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 3.0 m-80 -55.77 -28.69 57.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.787 HG21 ' HB2' ' A' ' 14' ' ' ALA . 11.2 mm -71.65 -41.61 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.075 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.46 ' NH2' ' O ' ' A' ' 80' ' ' VAL . 5.2 mmp_? -60.2 -25.72 65.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -80.55 -27.06 37.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.283 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.439 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -63.07 -20.73 65.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 108.0 16.45 12.54 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.849 HG21 ' HB3' ' A' ' 10' ' ' LEU . 3.9 t -91.42 90.18 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.307 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -143.6 11.25 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.299 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.614 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 16.0 p90 -151.73 82.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.025 179.919 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.479 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -142.48 -62.97 0.43 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 179.997 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.6 ttt180 -90.46 -27.79 19.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.325 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . 0.444 ' HB1' ' CG ' ' A' ' 88' ' ' GLU . . . -107.91 58.69 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -76.55 -28.97 56.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.2 pt-20 -100.83 10.0 41.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.444 ' CG ' ' HB1' ' A' ' 85' ' ' ALA . 2.7 tm-20 -44.05 -53.77 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.723 ' O ' ' HB3' ' A' ' 92' ' ' ALA . 0.0 OUTLIER -36.81 -56.82 0.83 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.311 179.979 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 24.7 tt0 -59.26 -60.05 4.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.296 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -51.76 -22.59 3.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.952 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.723 ' HB3' ' O ' ' A' ' 89' ' ' GLN . . . -63.63 -72.04 0.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 179.95 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.659 ' O ' HD12 ' A' ' 93' ' ' LEU . 0.8 OUTLIER -75.8 60.91 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 92.7 p -111.42 -52.96 2.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 110.031 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 2.5 m -52.31 -51.16 60.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.018 179.981 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.15 -48.08 83.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -54.27 96.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 127.6 -171.71 18.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 38.5 m-85 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.496 0.762 . . . . 0.0 111.023 179.962 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.49 0.186 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 4.4 m -40.49 -47.52 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.415 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -133.76 110.95 10.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.319 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -48.97 -47.87 43.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.274 -179.953 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 12.3 mt-30 -39.31 -51.4 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.55 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 26.1 p-90 -145.19 93.8 2.43 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.749 ' O ' HG22 ' B' ' 611' ' ' ILE . 23.3 m-20 -57.82 99.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.481 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 10.0 t80 -53.57 -52.73 58.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -70.59 -6.97 40.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -92.04 -45.09 3.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 0.0 110.974 -179.935 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.818 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -87.38 -21.63 7.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 109.291 179.99 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.481 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 1.1 tt0 -69.94 -40.99 75.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.564 1.165 . . . . 0.0 110.3 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.65 -23.5 27.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.484 ' O ' HG21 ' A' ' 34' ' ' THR . . . -46.97 -52.96 13.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.846 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -55.7 -50.91 69.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.42 -29.62 49.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 110.036 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.476 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.31 -34.52 65.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 179.946 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.906 HG13 HG21 ' B' ' 676' ' ' ILE . 38.7 mm -65.7 -44.08 93.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 -55.0 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -53.68 -32.98 47.94 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.034 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.64 ' HB3' HG23 ' A' ' 31' ' ' VAL . 4.5 m120 -76.3 -30.32 57.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 0.738 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.888 HG23 ' O ' ' B' ' 618' ' ' ILE . 39.3 t -67.23 -56.03 15.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.294 179.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 81.4 p -58.26 -38.16 76.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.481 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 46.2 m -51.03 -51.95 47.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.993 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.586 HG13 HD23 ' A' ' 24' ' ' LEU . 0.9 OUTLIER -69.28 -29.87 43.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -58.26 -50.41 73.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.628 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . 0.487 ' O ' ' N ' ' B' ' 630' ' ' ASP . 1.1 m -80.07 -46.51 16.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.024 179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.587 HD23 HG23 ' A' ' 20' ' ' ILE . 2.0 mt -42.04 -50.03 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.951 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.666 HD22 HD11 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -59.23 -39.19 81.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.97 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' B' ' 627' ' ' SER . 15.9 t70 -66.16 -50.14 64.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . 0.877 ' HG3' HD13 ' A' ' 20' ' ' ILE . 0.3 OUTLIER -61.5 -34.01 74.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 -179.983 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . . . . . . . . . . . -74.74 -39.53 39.7 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.501 1.125 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.648 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 6.8 tptt -57.31 -32.27 66.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 0.75 . . . . 0.0 109.319 179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.489 ' O ' HG23 ' B' ' 637' ' ' THR . 33.3 mm-40 -69.95 -17.96 63.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.812 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.1 OUTLIER -93.37 -30.2 15.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.8 OUTLIER -52.15 -37.07 53.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.508 ' O ' ' HB3' ' B' ' 640' ' ' ALA . 0.3 OUTLIER -70.15 -65.19 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.402 -179.989 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.56 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -52.05 -28.74 18.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.977 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.812 HD22 ' O ' ' B' ' 635' ' ' SER . 0.2 OUTLIER -89.02 -21.04 23.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.288 -179.976 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.797 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.7 -36.91 11.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.903 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -59.67 -30.44 68.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.779 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -60.53 -17.65 47.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.936 ' NE1' HG21 ' B' ' 654' ' ' VAL . 16.0 m-90 -93.41 -38.46 11.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 0.0 108.029 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.87 65.14 0.06 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.442 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 81.97 140.79 3.38 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.73 159.81 33.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 0.759 . . . . 0.0 109.985 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 66.09 6.23 31.09 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . 0.461 ' O ' ' N ' ' B' ' 652' ' ' GLN . 27.6 p -75.93 145.97 40.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 72.6 tt0 -49.23 -46.82 46.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.31 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -56.32 -61.49 2.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.797 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 9.0 t80 -59.88 -29.55 68.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.4 mt-30 -59.92 -54.83 41.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.13 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.441 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -57.23 -22.61 44.37 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.952 -179.963 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.936 HG21 ' NE1' ' B' ' 643' ' ' TRP . 41.9 t -81.46 -43.06 20.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.525 0.779 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.594 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.3 OUTLIER -56.05 -50.59 70.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.492 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.5 pt20 -63.81 -39.07 93.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.4 ' O ' ' HG2' ' A' ' 67' ' ' GLU . 20.1 mtmt -65.75 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.747 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 30.8 t-105 -70.44 -54.6 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.0 -1.111 . . . . 0.0 108.0 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.057 ' O ' HG22 ' B' ' 663' ' ' THR . 29.1 t0 -64.39 -34.78 78.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.492 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -51.42 -85.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.537 HG22 ' HB3' ' A' ' 63' ' ' LYS . 81.6 p -50.3 -27.09 5.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.435 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.747 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -57.66 -83.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.057 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.29 -26.13 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.392 179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.525 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 6.5 tp10 -65.13 -49.92 68.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.934 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -79.17 -24.95 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -72.69 -57.39 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.4 p30 -56.28 -41.77 76.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.495 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -61.03 -44.15 97.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.939 HD21 HG21 ' A' ' 31' ' ' VAL . 0.5 OUTLIER -61.49 -35.39 77.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.312 179.931 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.484 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.3 mt-30 -65.33 -50.53 65.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 19.2 t30 -73.56 -25.76 60.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.873 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.6 tm? -72.66 -40.97 65.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.74 ' HB2' HG21 ' B' ' 622' ' ' VAL . . . -80.67 -27.67 37.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.484 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 8.4 mmt180 -67.05 -26.65 66.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.091 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.732 HG21 ' C ' ' A' ' 49' ' ' ALA . 2.7 m -102.58 -10.93 18.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.385 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.906 HG21 HG13 ' B' ' 618' ' ' ILE . 7.9 mt -99.25 -52.16 9.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.316 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.846 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 25.1 t -46.2 -29.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.988 -179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.592 ' OE1' ' CD2' ' B' ' 694' ' ' PHE . 16.5 pt-20 -61.68 -21.86 64.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.502 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -43.18 -56.15 3.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.535 ' HA2' ' HB2' ' B' ' 684' ' ' ALA . . . -95.36 -7.16 59.5 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.431 ' CB ' ' HA ' ' B' ' 678' ' ' GLU . 0.3 OUTLIER -90.41 -68.87 0.76 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 0.744 . . . . 0.0 110.318 179.981 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.845 ' HB2' HG22 ' B' ' 690' ' ' VAL . . . -95.73 -64.04 1.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.435 ' CB ' ' HA ' ' B' ' 679' ' ' ALA . 1.7 ttp -39.75 -28.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 111.004 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.535 ' HB2' ' HA2' ' B' ' 680' ' ' GLY . . . -92.78 -43.57 8.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.436 ' N ' ' O ' ' B' ' 682' ' ' ALA . 26.7 m -68.28 -91.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 110.02 179.953 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -168.65 147.75 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.432 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -70.81 135.16 47.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.319 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 99.48 9.47 50.38 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.531 1.144 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 62.7 t30 -95.35 -64.15 1.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 0.738 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.845 HG22 ' HB2' ' B' ' 682' ' ' ALA . 15.8 m -100.39 104.42 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 13.7 p -111.4 -13.87 13.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.41 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -77.68 -27.45 58.92 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.979 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.95 -63.15 1.43 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.592 ' CD2' ' OE1' ' B' ' 678' ' ' GLU . 20.6 p90 -119.61 135.02 54.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 111.01 -179.971 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 -179.986 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.56 -61.69 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.486 ' O ' ' CG ' ' A' ' 3' ' ' MET . 0.0 OUTLIER -110.55 70.89 0.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.006 179.971 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.757 ' HG3' HG23 ' A' ' 5' ' ' THR . 0.8 OUTLIER -89.79 -39.53 13.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.339 179.972 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 1.082 HG22 ' HB1' ' B' ' 641' ' ' ALA . 50.1 p -118.65 -7.75 10.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.4 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.801 ' O ' HG22 ' A' ' 9' ' ' THR . 0.3 OUTLIER -39.89 135.03 1.35 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.966 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.608 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -54.0 -20.78 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.143 . . . . 0.0 109.329 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.432 ' HA ' ' CB ' ' A' ' 83' ' ' SER . . . -72.96 -45.73 56.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.801 HG22 ' O ' ' A' ' 6' ' ' ASP . 14.4 t -70.62 -30.8 67.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.396 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.815 HD13 HG23 ' A' ' 75' ' ' ILE . 14.9 mt -74.55 -56.83 4.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.32 -26.89 20.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.427 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.6 -38.11 80.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.297 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 33.1 mm-40 -98.03 -48.84 4.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.264 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -51.72 -52.99 44.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.22 -30.11 7.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 179.953 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -85.74 -34.79 21.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.615 ' HA ' HD12 ' A' ' 20' ' ' ILE . 76.5 t80 -62.96 -53.74 49.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.15 . . . . 0.0 111.025 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 17' ' ' PHE . 1.5 mt-10 -37.68 -30.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.466 ' N ' ' O ' ' A' ' 17' ' ' PHE . 0.0 OUTLIER -72.6 -45.88 56.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 -179.999 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.615 HD12 ' HA ' ' A' ' 17' ' ' PHE . 12.1 mt -64.06 -45.0 97.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.673 ' O ' HD21 ' A' ' 68' ' ' LEU . 0.4 OUTLIER -61.89 -54.83 36.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.994 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -55.79 -52.51 48.1 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.005 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.452 ' O ' ' OE1' ' A' ' 27' ' ' GLN . 11.1 t0 -57.46 -43.38 83.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 0.768 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.72 HD23 HG13 ' B' ' 625' ' ' ILE . 3.7 mt -51.19 -45.76 61.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -70.39 -31.75 69.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.444 ' HB ' ' O ' ' A' ' 23' ' ' ASP . 4.5 m -64.07 -56.84 12.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.46 1.1 . . . . 0.0 110.37 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.574 ' CD ' ' N ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER -55.29 -49.18 72.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.98 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.529 HG21 ' HE3' ' A' ' 65' ' ' LYS . 1.4 mt -52.63 -47.27 49.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -58.69 -40.85 84.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.272 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.428 ' HG2' ' O ' ' A' ' 26' ' ' THR . 36.9 mm-40 -56.44 -49.67 73.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 110.291 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.846 HG21 HD21 ' B' ' 669' ' ' LEU . 23.5 t -63.99 -56.97 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.406 ' HG2' ' OE1' ' A' ' 58' ' ' GLN . 8.1 mt-10 -47.76 -38.1 14.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 110.263 -179.946 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -77.41 -55.87 5.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.968 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.621 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.88 -42.93 69.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.363 -179.952 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.628 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.07 -27.85 15.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.05 -35.3 59.21 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.471 1.107 . . . . 0.0 110.973 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.486 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.4 OUTLIER -83.15 -10.02 58.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 0.795 . . . . 0.0 109.987 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.816 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -93.17 -61.74 1.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.984 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.788 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -50.21 -31.59 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 110.312 179.981 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -84.19 -3.31 88.95 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.502 1.127 . . . . 0.0 110.993 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.568 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.7 OUTLIER -132.92 98.31 4.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.57 0.806 . . . . 0.0 110.34 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.568 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 69.7 m95 -162.2 159.58 26.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 108.0 -179.954 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -132.18 60.88 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.283 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.438 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . 71.84 151.9 1.23 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.426 1.079 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 64.68 -78.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 44' ' ' GLY . . . -50.86 -32.99 22.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.548 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -66.59 -68.98 1.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.485 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 41.1 p -53.59 -29.36 37.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 110.431 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.628 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -67.96 -49.38 62.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 1.012 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -78.03 -59.19 2.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.945 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.491 ' HG3' ' N ' ' A' ' 52' ' ' ALA . 0.0 OUTLIER -41.41 -40.24 1.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.957 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.491 ' N ' ' HG3' ' A' ' 51' ' ' GLN . . . -74.28 -45.96 44.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.509 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -60.58 -28.36 68.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 1.012 HG23 ' O ' ' A' ' 50' ' ' ALA . 5.8 t -73.99 -43.82 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.45 HG23 ' O ' ' A' ' 51' ' ' GLN . 34.9 t -58.52 -54.8 28.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -55.2 -51.89 65.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 110.32 179.971 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.458 ' HE1' HD11 ' B' ' 665' ' ' LEU . 1.7 t80 -60.44 -43.03 97.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.981 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.449 ' HG3' ' O ' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -57.35 -57.03 14.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.274 -179.939 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.408 ' HA ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -56.18 -27.45 54.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.453 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -80.2 -28.6 38.62 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.805 ' HB1' ' HE3' ' A' ' 65' ' ' LYS . . . -55.71 -49.59 72.59 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.949 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.598 ' HA ' ' HZ2' ' A' ' 65' ' ' LYS . 0.9 OUTLIER -58.53 -48.31 81.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.414 ' HB3' ' CG2' ' B' ' 661' ' ' THR . 12.2 mtpp -49.85 -41.94 46.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.966 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.413 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.6 OUTLIER -72.01 -48.69 42.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.805 ' HE3' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -54.9 -30.96 59.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -71.68 -54.9 8.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.491 ' OE2' HG21 ' B' ' 661' ' ' THR . 0.1 OUTLIER -63.53 -20.56 65.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -180.0 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.673 HD21 ' O ' ' A' ' 21' ' ' SER . 2.6 tp -71.35 -59.94 2.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.526 ' O ' ' N ' ' A' ' 73' ' ' THR . 4.0 t0 -61.74 -50.67 71.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.551 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 0.9 OUTLIER -48.43 -49.5 34.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.589 HG23 ' CH2' ' B' ' 643' ' ' TRP . 92.4 mt -70.36 -53.13 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 2.3 p -55.68 -24.56 34.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.031 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.7 m -92.79 -30.13 15.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.408 179.964 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.425 ' CG ' ' NE1' ' B' ' 643' ' ' TRP . 1.3 m-80 -49.34 -55.28 13.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.815 HG23 HD13 ' A' ' 10' ' ' LEU . 1.7 mp -63.06 -44.78 99.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 -179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -50.94 -32.59 21.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.963 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -83.22 -17.38 42.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.496 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.66 -26.37 68.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.51 19.49 7.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.985 -179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.707 HG21 HG22 ' A' ' 75' ' ' ILE . 2.6 t -78.0 90.82 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -136.5 8.9 3.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.105 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.445 ' CE1' ' HB3' ' A' ' 7' ' ' ALA . 1.0 OUTLIER -164.56 148.54 9.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 110.983 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.432 ' CB ' ' HA ' ' A' ' 8' ' ' ALA . 45.3 p -132.89 -61.74 0.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.023 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.52 -82.77 0.2 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.77 -73.41 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.267 -179.951 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 89' ' ' GLN . 0.2 OUTLIER -137.11 44.27 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 109.275 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 86' ' ' ASP . 11.5 tm-20 -35.89 -61.23 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.276 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.4 tm-20 -48.19 -44.63 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.292 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 86' ' ' ASP . 1.8 tm0? -87.71 25.8 1.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 -179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.511 ' NE2' HD22 ' A' ' 93' ' ' LEU . 0.0 OUTLIER -37.55 -78.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 110.302 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.55 -82.31 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.578 ' HB1' ' OE1' ' A' ' 96' ' ' GLN . . . -129.9 32.7 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.511 HD22 ' NE2' ' A' ' 90' ' ' GLN . 3.2 mp -98.65 54.07 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 2.9 t -126.19 -67.61 0.86 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 25.9 t -97.95 -26.34 14.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -179.967 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . 0.578 ' OE1' ' HB1' ' A' ' 92' ' ' ALA . 0.4 OUTLIER -63.67 -55.22 25.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.952 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 11.2 tmm? -52.62 127.5 23.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 153.26 -115.48 0.68 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.551 1.157 . . . . 0.0 110.999 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 20.6 t80 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.496 0.762 . . . . 0.0 110.98 -179.984 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.7 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.526 0.203 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 53.1 m -41.14 -35.76 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 110.364 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 13.7 mt-10 -150.42 115.81 5.44 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.318 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' B' ' 605' ' ' GLN . 0.0 OUTLIER -73.28 -7.72 52.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.995 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' B' ' 604' ' ' GLN . 32.1 mm-40 -38.44 -47.72 1.29 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.269 -179.971 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.795 ' CZ2' ' CZ ' ' B' ' 608' ' ' PHE . 28.0 p-90 -145.83 86.05 1.71 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 108.02 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.55 ' O ' HG22 ' B' ' 611' ' ' ILE . 1.6 p30 -55.06 123.06 12.4 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.795 ' CZ ' ' CZ2' ' B' ' 606' ' ' TRP . 12.0 m-85 -61.61 -48.33 81.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -72.76 -5.14 35.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.471 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -86.83 -56.04 2.29 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.5 1.125 . . . . 0.0 110.999 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.55 HG22 ' O ' ' B' ' 607' ' ' ASN . 0.0 OUTLIER -80.15 -21.31 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 0.0 109.249 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.509 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 24.4 tt0 -64.42 -51.5 62.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.345 179.975 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.34 -16.89 41.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.471 ' HB2' ' O ' ' B' ' 610' ' ' GLY . . . -47.12 -51.09 18.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.877 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -58.29 -48.12 81.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.92 -29.71 21.26 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.508 1.13 . . . . 0.0 109.958 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -75.84 -34.15 60.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.983 HG13 HG21 ' B' ' 676' ' ' ILE . 37.0 mm -66.31 -47.57 83.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . 0.4 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -53.0 -67.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.16 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.15 -32.07 20.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.576 ' HB3' HG23 ' A' ' 31' ' ' VAL . 5.7 m120 -77.12 -30.49 55.25 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.886 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.0 t -66.35 -55.61 17.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 40.7 p -63.76 -33.79 76.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.989 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.478 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 25.6 m -54.21 -42.38 69.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 109.953 180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.72 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -72.89 -40.14 59.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 15.9 t-160 -56.41 -48.41 77.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.624 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.1 m -74.99 -42.92 56.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.478 ' HB2' ' O ' ' B' ' 624' ' ' SER . 5.2 mt -50.7 -54.1 25.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.689 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -58.63 -32.58 69.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.985 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -64.74 -37.79 88.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -75.55 -38.35 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.278 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.404 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -73.33 -40.51 48.62 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.956 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.671 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.3 OUTLIER -50.1 -34.62 22.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.296 179.966 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.5 ' HG3' ' CD ' ' B' ' 638' ' ' LYS . 2.0 tt0 -69.91 -34.62 73.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.623 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.3 OUTLIER -76.02 -19.88 58.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.039 179.994 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.59 -52.43 63.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.4 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -72.14 -27.78 62.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.088 . . . . 0.0 110.371 180.0 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.5 ' CD ' ' HG3' ' B' ' 634' ' ' GLN . 22.4 mtpp -80.85 -24.32 38.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.623 HD12 ' HB3' ' B' ' 635' ' ' SER . 10.7 mt -98.17 -11.81 22.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.731 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.55 -37.43 7.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 1.082 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -58.5 -30.69 67.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.618 ' HB1' ' HA ' ' A' ' 75' ' ' ILE . . . -63.1 -19.53 64.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.951 ' NE1' HG21 ' B' ' 654' ' ' VAL . 14.6 m-90 -91.7 -38.52 12.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 107.961 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 135.79 66.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 82.65 139.1 3.21 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.445 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -70.61 156.84 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.981 -179.973 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 64.68 8.69 34.63 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.001 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . 0.468 ' O ' ' N ' ' B' ' 652' ' ' GLN . 52.5 p -75.58 147.98 39.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 0.782 . . . . 0.0 110.0 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -49.78 -45.78 50.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.304 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -57.89 -61.71 2.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.731 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 10.3 t80 -58.98 -30.67 68.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 111.024 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.468 ' N ' ' O ' ' B' ' 648' ' ' SER . 2.7 mt-30 -58.67 -53.68 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.447 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -56.84 -24.73 50.41 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.504 1.128 . . . . 0.0 110.963 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.951 HG21 ' NE1' ' B' ' 643' ' ' TRP . 48.6 t -80.41 -47.36 21.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.48 0.753 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.555 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.9 OUTLIER -50.06 -49.95 49.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.263 179.998 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.47 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 1.2 pt20 -66.39 -35.5 80.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 23.5 mtmt -66.75 -28.46 68.42 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.475 1.109 . . . . 0.0 109.306 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.806 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 60.1 t-105 -75.24 -55.58 5.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.556 1.16 . . . . 0.0 108.016 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.022 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -62.47 -30.84 71.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.48 -89.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.491 HG21 ' OE2' ' A' ' 67' ' ' GLU . 46.6 p -50.34 -24.88 3.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 110.393 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.806 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.4 -84.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.022 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.07 -26.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.423 179.982 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.462 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 9.8 tp10 -65.76 -49.87 66.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.253 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.853 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.7 tm? -79.09 -26.51 42.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -71.86 -56.71 5.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.477 ' CG ' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -58.67 -42.71 89.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.477 ' N ' ' CG ' ' B' ' 667' ' ' ASN . . . -58.74 -43.75 90.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.852 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.5 OUTLIER -61.29 -40.16 93.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.549 1.156 . . . . 0.0 109.346 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.518 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -62.74 -52.32 63.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 22.0 t30 -70.84 -25.81 63.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.75 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.0 OUTLIER -75.94 -43.41 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.687 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -80.7 -16.66 53.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.518 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.4 OUTLIER -70.62 -26.83 63.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.628 HG21 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -105.6 -11.51 16.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.391 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.983 HG21 HG13 ' B' ' 618' ' ' ILE . 10.1 mt -94.86 -53.11 8.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.877 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 96.6 p -43.81 -30.81 0.71 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.0 OUTLIER -65.99 -34.82 78.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.972 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -43.17 -28.76 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -42.2 -83.93 0.02 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.514 1.134 . . . . 0.0 110.979 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.435 ' O ' ' HB3' ' B' ' 684' ' ' ALA . 2.7 pt20 -119.89 -36.87 3.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.77 . . . . 0.0 110.287 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.476 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -44.75 -71.94 0.07 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.33 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.7 -32.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' B' ' 681' ' ' GLN . . . -80.55 -46.43 15.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.476 ' N ' ' O ' ' B' ' 682' ' ' ALA . 54.1 m -37.34 -86.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.06 179.961 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -166.37 155.03 10.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.455 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -68.41 142.94 55.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 93.72 -5.79 73.48 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.517 1.135 . . . . 0.0 111.017 -179.95 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.584 ' O ' ' CZ ' ' B' ' 694' ' ' PHE . 4.8 t-20 -102.89 5.93 38.8 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.451 0.736 . . . . 0.0 109.269 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.728 HG12 ' H ' ' B' ' 691' ' ' THR . 1.7 t -78.51 -173.55 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 0.0 109.346 179.984 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.728 ' H ' HG12 ' B' ' 690' ' ' VAL . 1.2 m -39.71 -43.42 1.39 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 110.375 -179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -40.09 -31.73 0.34 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.539 1.149 . . . . 0.0 111.033 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -95.5 -63.6 1.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 0.773 . . . . 0.0 111.006 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.584 ' CZ ' ' O ' ' B' ' 689' ' ' ASN . 22.4 m-85 -41.04 109.34 0.11 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 111.032 -179.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.983 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -132.11 -44.63 0.94 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.526 1.141 . . . . 0.0 110.282 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 27.8 mmt -70.95 67.8 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 -179.982 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.91 -26.64 14.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.283 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.806 HG22 ' HB1' ' B' ' 641' ' ' ALA . 66.2 p -110.33 -10.31 14.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.396 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.722 ' O ' HG22 ' A' ' 9' ' ' THR . 0.2 OUTLIER -40.67 150.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.28 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.804 ' HB1' ' HA ' ' A' ' 80' ' ' VAL . . . -68.56 -27.31 65.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -72.21 -44.29 63.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.722 HG22 ' O ' ' A' ' 6' ' ' ASP . 14.5 t -69.36 -31.72 70.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.415 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.794 HD13 HG23 ' A' ' 75' ' ' ILE . 15.6 mt -73.11 -56.48 5.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.473 ' CB ' ' HB3' ' A' ' 83' ' ' SER . . . -54.19 -27.63 35.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.422 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -68.21 -34.88 77.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.335 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 63.4 mm-40 -99.43 -45.71 5.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.3 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 10' ' ' LEU . . . -52.77 -46.99 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.433 1.083 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.64 -28.58 7.0 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.134 . . . . 0.0 110.978 179.978 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -85.64 -31.29 22.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 0.771 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.688 ' HA ' HD12 ' A' ' 20' ' ' ILE . 85.5 t80 -72.94 -55.14 7.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 111.029 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -38.07 -37.51 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.265 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.3 ttt180 -65.96 -44.14 85.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.957 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.688 HD12 ' HA ' ' A' ' 17' ' ' PHE . 17.5 mt -63.22 -48.0 89.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.542 ' HB3' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -58.95 -51.67 69.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.05 -52.23 50.5 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.84 -32.49 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 0.754 . . . . 0.0 109.33 179.938 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.66 HD23 HG13 ' B' ' 625' ' ' ILE . 3.2 mt -61.12 -41.25 96.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.5 ' CE ' ' HG3' ' A' ' 65' ' ' LYS . 0.5 OUTLIER -74.41 -38.06 63.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.4 m -58.9 -44.61 91.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.407 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.498 ' OE1' ' CB ' ' B' ' 624' ' ' SER . 57.2 mm-40 -68.95 -44.87 72.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.34 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 43.1 mt -56.16 -57.11 9.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.155 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -55.89 -39.59 71.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -54.47 -47.64 72.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.873 HG13 HD12 ' B' ' 618' ' ' ILE . 30.1 t -66.41 -55.17 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.455 ' HG3' ' CE2' ' A' ' 57' ' ' PHE . 13.3 mt-10 -45.46 -44.31 12.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.34 -54.58 9.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.04 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.615 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.63 -42.71 68.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.425 1.078 . . . . 0.0 110.366 -179.964 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.823 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -53.72 -29.79 40.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -49.27 -48.67 32.77 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.975 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.412 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 1.4 m -67.23 -23.28 65.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 0.747 . . . . 0.0 109.987 -179.97 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.63 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.5 OUTLIER -78.66 -64.5 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.972 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.823 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -51.28 -21.97 2.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.406 ' C ' ' OE1' ' A' ' 41' ' ' GLN . . . -89.75 -11.68 63.43 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.429 1.08 . . . . 0.0 111.037 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.525 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -128.72 100.18 5.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 0.782 . . . . 0.0 110.342 179.939 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.597 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 51.7 m95 -158.7 177.96 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 108.031 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.443 ' CD ' ' O ' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -128.3 24.84 5.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' GLY . . . 107.07 -92.56 0.78 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -43.15 -67.74 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 0.756 . . . . 0.0 109.326 -179.974 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -52.11 -27.76 15.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.597 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.28 -65.53 2.32 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.49 1.119 . . . . 0.0 110.981 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.493 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 6.9 p -52.06 -28.37 17.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 110.435 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.613 ' HB3' HG21 ' B' ' 675' ' ' THR . . . -71.32 -52.45 18.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.784 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -74.52 -60.82 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 47' ' ' GLY . 0.7 OUTLIER -40.38 -42.6 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.256 -179.956 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 48' ' ' THR . . . -71.9 -42.88 66.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.575 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -57.47 -59.56 4.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.784 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.1 OUTLIER -54.48 -37.44 38.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -179.976 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.1 t -57.64 -54.39 32.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.404 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -63.01 -49.77 73.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 110.321 179.997 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.696 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -56.57 -38.43 71.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.983 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.446 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 3.0 mm-40 -60.67 -55.77 29.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.456 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 23.3 mm-40 -54.33 -31.06 53.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 110.262 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.499 ' HB1' ' HG3' ' B' ' 664' ' ' GLU . . . -77.79 -30.34 51.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.732 ' HB1' ' HE3' ' A' ' 65' ' ' LYS . . . -55.94 -38.07 69.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.275 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.639 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -66.14 -44.02 85.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 109.289 179.976 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.6 mmmt -60.81 -33.63 73.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.427 ' HA ' ' OE1' ' A' ' 67' ' ' GLU . 0.0 OUTLIER -76.31 -40.99 50.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.283 -179.966 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.732 ' HE3' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -59.23 -47.45 85.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.08 -55.76 22.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 110.309 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.654 ' HG2' HD12 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -56.82 -27.3 59.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 110.325 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.542 HD22 ' HB3' ' A' ' 21' ' ' SER . 6.7 mt -73.78 -54.86 7.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.539 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.3 OUTLIER -64.24 -48.7 74.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.947 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -49.48 -46.49 48.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.285 -179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.654 HD12 ' HG2' ' A' ' 67' ' ' GLU . 14.8 mt -73.65 -54.7 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.4 p -57.06 -19.02 16.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.027 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 69' ' ' ASP . 20.1 m -92.4 -33.66 14.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.375 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -48.43 -54.54 13.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.794 HG23 HD13 ' A' ' 10' ' ' LEU . 1.8 mp -59.1 -46.7 91.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.28 -42.25 63.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -78.65 -16.45 57.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.301 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.598 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -62.51 -24.67 67.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 115.66 18.48 6.07 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.804 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 3.8 t -88.44 88.97 3.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.492 0.76 . . . . 0.0 109.245 -179.941 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 15.9 pt20 -134.28 3.89 3.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.555 ' CE1' ' HB3' ' A' ' 7' ' ' ALA . 7.7 p90 -149.02 118.87 7.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.473 ' HB3' ' CB ' ' A' ' 11' ' ' ALA . 17.8 p -139.3 11.69 2.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.025 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 5.4 mtt85 -55.74 -17.2 5.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.28 -179.987 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -88.19 53.83 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.405 ' CG ' ' NE2' ' A' ' 12' ' ' GLN . 3.6 t0 -119.77 41.65 3.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.98 -33.62 8.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -62.19 -41.74 98.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.478 ' HB3' ' HB3' ' A' ' 92' ' ' ALA . 1.2 mp0 -90.56 24.28 2.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.317 179.94 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -54.95 -22.81 16.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 110.264 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . 0.435 ' C ' HD13 ' A' ' 93' ' ' LEU . 1.5 pp0? -98.99 6.7 46.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.478 ' HB3' ' HB3' ' A' ' 89' ' ' GLN . . . -94.3 35.14 1.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.694 HD13 ' H ' ' A' ' 93' ' ' LEU . 0.0 OUTLIER -72.25 59.03 0.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -90.12 20.42 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 110.02 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 6.9 t -88.64 -44.49 10.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.989 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.51 -54.08 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.079 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 9.1 tpt -45.22 117.09 1.27 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 179.997 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -150.39 -163.03 10.95 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.503 1.127 . . . . 0.0 110.997 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.508 0.77 . . . . 0.0 110.955 -179.95 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.523 0.201 . . . . 0.0 110.945 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 78.5 m -40.73 -48.39 2.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.4 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -130.07 112.08 13.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.61 -39.08 79.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.103 . . . . 0.0 110.262 -179.945 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 4.2 mt-30 -38.27 -49.7 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.522 ' O ' ' CG ' ' B' ' 606' ' ' TRP . 31.6 p-90 -171.76 94.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 107.989 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 12.5 t30 -60.04 87.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.495 ' CG ' ' N ' ' B' ' 609' ' ' ALA . 9.2 p90 -54.27 -39.05 66.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . 0.495 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -61.89 -18.1 59.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -92.81 -62.9 1.11 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.454 1.096 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.481 ' CG1' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.1 -21.45 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 0.734 . . . . 0.0 109.281 -179.998 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.84 -49.1 77.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.76 -19.25 31.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.48 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.59 -51.9 11.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.644 ' HB2' ' HB3' ' B' ' 679' ' ' ALA . . . -56.88 -51.06 70.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -29.6 53.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.99 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.446 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.75 -36.1 65.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.923 HG13 HG21 ' B' ' 676' ' ' ILE . 29.8 mm -64.34 -50.39 76.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -49.56 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.327 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -50.98 -32.04 26.33 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.483 1.114 . . . . 0.0 111.023 179.939 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.543 ' HB3' HG23 ' A' ' 31' ' ' VAL . 5.8 m120 -75.7 -31.87 59.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 0.802 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.888 HG22 HD22 ' B' ' 669' ' ' LEU . 46.6 t -65.79 -56.29 15.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 50.4 p -63.62 -34.72 78.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.438 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.504 ' O ' HD12 ' B' ' 628' ' ' LEU . 14.7 m -53.22 -41.86 65.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 110.0 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.66 HG13 HD23 ' A' ' 24' ' ' LEU . 0.6 OUTLIER -74.92 -38.85 44.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -56.71 -52.27 65.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.588 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . 0.4 ' O ' ' HB3' ' B' ' 630' ' ' ASP . 0.9 OUTLIER -72.95 -40.41 65.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.962 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.504 HD12 ' O ' ' B' ' 624' ' ' SER . 8.6 mt -51.86 -50.89 60.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.96 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.708 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -62.42 -36.2 81.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . 0.4 ' HB3' ' O ' ' B' ' 627' ' ' SER . 12.1 t0 -63.26 -33.34 75.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -76.76 -41.53 44.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.482 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -73.18 -38.43 54.42 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.666 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.2 OUTLIER -51.41 -33.8 31.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 0.76 . . . . 0.0 109.337 -179.967 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.404 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 9.4 mm-40 -71.57 -27.62 63.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.647 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.2 OUTLIER -80.94 -33.6 33.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.968 -179.969 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -43.75 -40.05 4.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.149 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.409 HG23 ' H ' ' B' ' 637' ' ' THR . 0.7 OUTLIER -74.36 -36.25 63.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.387 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' B' ' 635' ' ' SER . 12.9 mtmt -71.58 -29.95 65.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.647 HD22 ' O ' ' B' ' 635' ' ' SER . 2.3 mm? -90.94 -19.05 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.594 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -47.0 -37.43 9.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.806 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -59.05 -28.81 66.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.517 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -64.14 -29.45 70.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.966 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.8 m-90 -80.74 -38.57 28.48 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 137.34 47.88 0.07 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.478 1.112 . . . . 0.0 111.011 -179.954 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 112.91 161.32 14.9 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.523 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 0.0 OUTLIER -106.39 69.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 0.747 . . . . 0.0 110.021 179.975 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . 0.412 ' O ' ' HG3' ' B' ' 652' ' ' GLN . . . 168.97 -28.85 0.15 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -53.36 150.34 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 0.753 . . . . 0.0 110.064 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 15.3 pt-20 -50.17 -39.74 44.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.271 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -49.08 -74.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.451 1.095 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.594 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.3 t80 -50.97 -35.73 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.412 ' HG3' ' O ' ' B' ' 647' ' ' GLY . 2.4 mt-30 -57.29 -53.83 53.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.4 ' O ' ' HG3' ' B' ' 657' ' ' LYS . . . -56.0 -24.39 42.52 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.504 1.127 . . . . 0.0 111.0 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.966 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.6 t -80.16 -45.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.952 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.49 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -49.57 -44.84 47.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.959 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.692 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -67.48 -34.64 77.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.996 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.4 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 84.3 mttt -68.07 -35.8 78.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.978 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.825 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 50.4 t-105 -70.1 -54.97 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 108.047 179.954 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 0.995 ' O ' HG22 ' B' ' 663' ' ' THR . 26.8 t70 -64.73 -30.94 71.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.692 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.76 -87.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.35 179.968 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.427 HG23 ' H ' ' B' ' 661' ' ' THR . 43.9 p -50.87 -24.24 3.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 110.403 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.825 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.49 -84.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 0.995 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.02 -28.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 110.384 179.994 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.499 ' HG3' ' HB1' ' A' ' 60' ' ' ALA . 13.7 tp10 -62.71 -50.4 71.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.884 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.4 tm? -78.23 -30.64 48.87 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.233 -179.951 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 6.1 t-20 -66.15 -49.23 68.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.486 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.4 m-20 -61.93 -52.96 61.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.696 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -50.5 -44.12 55.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.067 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.888 HD22 HG22 ' B' ' 622' ' ' VAL . 0.7 OUTLIER -60.19 -39.5 86.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.538 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 2.0 mt-30 -63.74 -51.79 63.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -71.22 -25.74 62.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.631 ' C ' HD13 ' B' ' 672' ' ' LEU . 0.9 OUTLIER -75.94 -41.53 51.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.973 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.736 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -83.35 -16.71 45.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.538 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 12.6 mmm-85 -70.63 -28.67 65.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.613 HG21 ' HB3' ' A' ' 49' ' ' ALA . 91.4 m -103.65 -10.82 18.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.923 HG21 HG13 ' B' ' 618' ' ' ILE . 11.5 mt -95.82 -53.75 7.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.566 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 15.5 t -45.09 -30.96 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.988 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.499 ' CG ' ' O ' ' B' ' 675' ' ' THR . 0.1 OUTLIER -63.24 -27.59 69.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 -179.988 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.644 ' HB3' ' HB2' ' B' ' 615' ' ' ALA . . . -42.11 -28.53 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.44 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -39.62 -83.87 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.519 1.137 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' B' ' 684' ' ' ALA . 3.9 tt0 -120.79 -39.77 2.7 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.425 0.72 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.461 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.92 -68.79 0.15 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 1.7 ttp -39.0 -29.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 179.958 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -88.74 -45.15 10.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.304 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.457 ' N ' ' O ' ' B' ' 682' ' ' ALA . 35.3 m -53.4 -99.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 0.0 110.029 180.0 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.496 HG23 ' N ' ' B' ' 687' ' ' GLU . 1.0 OUTLIER -177.07 -175.76 0.61 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 110.429 179.989 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . 0.496 ' N ' HG23 ' B' ' 686' ' ' THR . 11.2 tt0 -76.83 130.34 37.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 110.66 -2.14 29.08 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.459 1.099 . . . . 0.0 111.016 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -59.9 -58.61 7.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 0.757 . . . . 0.0 109.288 -179.96 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.605 HG21 ' HE2' ' B' ' 693' ' ' MET . 2.0 m -100.44 174.21 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 70.0 p -116.69 -5.16 11.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 110.417 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -59.05 -69.75 1.19 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.978 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.605 ' HE2' HG21 ' B' ' 690' ' ' VAL . 1.0 OUTLIER -104.27 -28.63 11.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 0.732 . . . . 0.0 110.999 -179.981 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.58 ' CD2' HG22 ' B' ' 690' ' ' VAL . 19.6 m-85 -85.29 156.0 21.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.997 179.983 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.27 -179.943 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -94.18 -55.86 3.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.4 ' O ' HG21 ' A' ' 9' ' ' THR . 1.0 OUTLIER -139.41 61.84 1.54 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 110.97 179.988 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 -55.5 2.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.894 HG22 ' HB1' ' B' ' 641' ' ' ALA . 45.8 p -96.73 -9.63 28.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.564 1.165 . . . . 0.0 110.381 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -42.49 122.64 2.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.087 . . . . 0.0 109.285 -179.981 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -49.28 -25.29 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.97 -46.08 37.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.4 HG21 ' O ' ' A' ' 3' ' ' MET . 0.7 OUTLIER -67.87 -34.21 76.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.406 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.962 HD23 ' OE2' ' A' ' 13' ' ' GLU . 45.4 mt -65.1 -56.02 15.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.518 ' HB2' ' CG1' ' A' ' 80' ' ' VAL . . . -57.76 -26.42 61.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 179.995 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.43 -40.5 73.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.079 . . . . 0.0 110.298 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.962 ' OE2' HD23 ' A' ' 10' ' ' LEU . 1.1 pt-20 -93.62 -28.24 16.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.667 ' HB2' HD11 ' B' ' 639' ' ' LEU . . . -71.2 -33.04 69.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -64.04 -33.02 86.13 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.009 179.96 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -77.98 -29.09 49.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 0.753 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.665 ' HA ' HD12 ' A' ' 20' ' ' ILE . 88.8 t80 -75.92 -56.87 4.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.422 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.2 OUTLIER -37.08 -37.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.312 179.955 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.13 -44.94 78.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.665 HD12 ' HA ' ' A' ' 17' ' ' PHE . 17.2 mt -63.07 -45.03 99.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.477 ' HA ' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -53.59 -54.59 35.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.016 179.963 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -61.7 -46.69 93.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.43 ' HB3' ' CD2' ' B' ' 628' ' ' LEU . 1.2 m-20 -59.64 -35.34 74.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 0.772 . . . . 0.0 109.302 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.638 HD23 HG13 ' B' ' 625' ' ' ILE . 3.6 mt -65.93 -45.71 80.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.452 ' HD3' ' CG ' ' A' ' 65' ' ' LYS . 0.4 OUTLIER -69.91 -37.88 76.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.969 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.442 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.6 m -59.59 -57.0 14.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 33.9 mm-40 -57.14 -47.62 80.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.267 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.607 HG21 ' HE2' ' A' ' 65' ' ' LYS . 6.0 mt -52.83 -39.6 32.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -65.83 -40.94 92.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.442 ' HG2' ' O ' ' A' ' 26' ' ' THR . 65.1 mm-40 -54.64 -50.03 69.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.856 HG21 HD21 ' B' ' 669' ' ' LEU . 25.5 t -61.47 -57.63 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.401 ' HG2' ' NE2' ' A' ' 58' ' ' GLN . 4.8 mt-10 -47.71 -37.24 12.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 179.976 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.8 -55.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.988 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.474 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.13 -45.29 68.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.428 179.978 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.732 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -51.33 -23.54 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.338 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -54.07 -44.7 73.39 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 111.038 179.972 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 31.9 m -71.55 -22.98 61.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.984 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.773 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -77.59 -67.31 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.347 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.732 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -53.38 -18.8 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.34 179.958 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.624 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -83.47 2.1 87.71 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.475 1.109 . . . . 0.0 111.044 179.927 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.64 ' NE2' HD13 ' B' ' 611' ' ' ILE . 22.4 tt0 -158.26 117.14 3.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.571 ' CG ' ' O ' ' A' ' 41' ' ' GLN . 56.7 m95 -164.16 141.95 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -133.83 104.38 6.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 112.43 -129.55 9.07 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -94.99 -16.75 22.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 0.78 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.403 ' CB ' ' O ' ' B' ' 683' ' ' MET . . . -52.13 -32.17 34.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 0.0 109.337 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.549 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -70.59 -67.35 1.92 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.53 1.144 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 22.0 p -53.31 -28.51 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 0.0 110.452 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.694 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -71.21 -49.67 41.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.872 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -71.93 -52.94 14.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.305 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.423 ' NE2' ' HA ' ' A' ' 52' ' ' ALA . 1.3 tm0? -43.47 -56.04 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.549 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -60.22 -33.12 71.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.575 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -72.65 -33.21 66.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.872 HG23 ' O ' ' A' ' 50' ' ' ALA . 12.1 t -76.7 -42.03 33.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.549 HG12 ' O ' ' A' ' 52' ' ' ALA . 0.3 OUTLIER -62.41 -52.06 64.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.533 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 0.1 OUTLIER -58.3 -47.1 84.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.241 -179.961 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.566 ' CA ' ' HB1' ' B' ' 668' ' ' ALA . 1.0 OUTLIER -64.76 -41.94 95.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.478 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.6 mm-40 -58.89 -57.47 12.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.319 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.408 ' HA ' ' OD1' ' A' ' 62' ' ' ASN . 3.0 mm-40 -52.63 -34.34 50.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.438 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -78.03 -29.31 49.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 58' ' ' GLN . . . -56.39 -29.61 61.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.625 ' N ' ' ND2' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -79.29 -41.63 27.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.78 -39.95 68.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.541 ' NE2' HD11 ' B' ' 629' ' ' LEU . 2.2 mm100 -74.24 -50.42 19.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.114 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.607 ' HE2' HG21 ' A' ' 28' ' ' ILE . 0.0 OUTLIER -51.35 -32.29 25.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -74.71 -53.61 8.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.435 ' O ' ' CG1' ' A' ' 71' ' ' ILE . 1.4 mp0 -60.9 -23.61 65.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 -179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.691 HD23 ' HZ3' ' B' ' 658' ' ' TRP . 66.7 mt -71.8 -61.12 1.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.17 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 73' ' ' THR . 0.8 OUTLIER -59.41 -50.96 71.95 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.955 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.526 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 4.9 pt-20 -50.57 -47.48 57.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.288 -179.975 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.526 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 89.7 mt -71.44 -52.68 24.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.44 1.088 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 6.7 m -56.3 -24.36 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 179.986 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.494 ' N ' ' O ' ' A' ' 69' ' ' ASP . 3.0 m -90.52 -31.42 16.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.469 ' ND2' ' O ' ' A' ' 70' ' ' GLU . 4.6 m-80 -55.29 -21.36 14.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.736 HD12 HD12 ' B' ' 639' ' ' LEU . 6.2 mm -74.5 -53.61 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.998 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -50.89 -26.84 6.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.8 mm-40 -77.25 -25.69 51.8 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 75' ' ' ILE . . . -65.79 -22.58 66.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 110.76 18.52 8.35 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.526 1.141 . . . . 0.0 110.966 179.957 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.518 ' CG1' ' HB2' ' A' ' 11' ' ' ALA . 2.2 t -83.61 90.3 2.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.491 0.759 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.406 ' OE1' ' O ' ' A' ' 81' ' ' GLN . 0.0 OUTLIER -135.51 7.35 3.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.309 179.99 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.481 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 1.3 p90 -162.84 124.75 2.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.469 ' HB2' ' HB3' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -143.19 -62.42 0.41 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.982 -179.977 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.07 -81.66 0.25 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.142 . . . . 0.0 110.321 179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -121.58 -74.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 87' ' ' GLU . 1.3 m-20 -134.57 43.71 2.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.417 ' C ' ' O ' ' A' ' 86' ' ' ASP . 0.1 OUTLIER -36.59 -40.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 -179.975 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.7 tt0 -45.68 -52.88 10.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.127 . . . . 0.0 110.297 -179.952 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.463 ' O ' ' CB ' ' A' ' 94' ' ' SER . 67.6 mt-30 -71.6 -21.68 61.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 91' ' ' GLN . 28.2 tt0 -79.89 -0.06 33.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.274 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . 0.421 ' C ' ' O ' ' A' ' 90' ' ' GLN . 1.5 tt0 -37.27 -80.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.097 . . . . 0.0 110.278 -179.99 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.03 -83.21 0.61 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.443 HD13 ' HA ' ' A' ' 93' ' ' LEU . 3.8 mm? -121.82 58.48 1.01 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.463 ' CB ' ' O ' ' A' ' 89' ' ' GLN . 0.5 OUTLIER -114.94 -34.84 4.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.99 -179.997 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 3.9 t -95.89 -56.2 2.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 109.999 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -57.69 -44.54 85.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 110.322 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.74 91.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 136.01 136.62 3.58 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.501 1.125 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . 0.521 ' O ' ' CG ' ' A' ' 99' ' ' PHE . 19.8 p90 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 0.0 110.974 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.5 0.19 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.5 m -40.15 -42.52 1.47 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 110.359 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -133.18 114.53 13.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 -179.972 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . 0.429 ' HG3' ' N ' ' B' ' 605' ' ' GLN . 24.1 pt20 -56.3 -42.78 78.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.334 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . 0.429 ' N ' ' HG3' ' B' ' 604' ' ' GLN . 9.5 pt20 -42.43 -30.4 0.33 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.315 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.624 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 5.5 m95 -166.99 91.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 108.017 179.968 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 16.3 m120 -49.37 93.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.469 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 0.2 OUTLIER -50.64 -48.67 58.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 111.007 -179.982 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -60.73 -15.17 26.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -80.41 -62.05 2.12 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.64 HD13 ' NE2' ' A' ' 41' ' ' GLN . 0.7 OUTLIER -71.8 -22.92 21.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.792 . . . . 0.0 109.335 179.979 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.469 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 35.9 tt0 -62.29 -38.82 90.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -86.96 -18.42 30.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 109.349 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.466 ' O ' HG21 ' A' ' 34' ' ' THR . . . -53.29 -54.83 30.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 109.273 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.81 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -56.7 -52.06 66.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.74 -30.66 45.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.992 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.453 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -72.29 -39.36 68.37 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.921 ' O ' HG23 ' B' ' 622' ' ' VAL . 40.6 mm -60.43 -46.68 94.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 4.3 mm-40 -53.6 -58.45 7.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -58.33 -36.97 85.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.042 179.947 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.609 ' HB3' HG23 ' A' ' 31' ' ' VAL . 8.1 m120 -72.08 -32.61 67.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.921 HG23 ' O ' ' B' ' 618' ' ' ILE . 41.5 t -61.74 -55.08 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 43.7 p -64.52 -34.31 77.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.49 ' O ' ' CG ' ' B' ' 628' ' ' LEU . 75.8 m -53.51 -42.53 67.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.987 -179.984 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.641 HD13 HD11 ' B' ' 669' ' ' LEU . 0.8 OUTLIER -74.64 -39.8 47.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.6 t-160 -58.06 -48.6 79.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.64 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -75.45 -39.77 58.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.037 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.49 ' CG ' ' O ' ' B' ' 624' ' ' SER . 10.5 mt -52.94 -52.85 56.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.716 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -59.48 -35.14 73.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.44 -34.93 78.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -76.98 -40.28 47.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.282 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.549 ' CA ' HD13 ' A' ' 20' ' ' ILE . . . -70.81 -39.06 65.77 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.964 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.642 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -52.34 -36.06 52.52 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.501 0.765 . . . . 0.0 109.318 -179.993 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.545 ' O ' ' HD2' ' B' ' 638' ' ' LYS . 7.3 mt-30 -67.35 -25.57 66.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 110.309 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.484 ' O ' ' N ' ' B' ' 638' ' ' LYS . 0.3 OUTLIER -83.73 -36.62 23.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 0.0 110.002 -179.983 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -43.79 -53.64 5.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -61.93 -27.01 68.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.35 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.545 ' HD2' ' O ' ' B' ' 634' ' ' GLN . 4.9 mttp -77.98 -45.12 24.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.736 HD12 HD12 ' A' ' 75' ' ' ILE . 2.9 mm? -74.19 -16.4 60.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.319 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.724 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.35 -38.51 5.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.894 ' HB1' HG22 ' A' ' 5' ' ' THR . . . -64.96 -28.7 69.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.626 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -59.8 -39.22 84.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.989 ' NE1' HG21 ' B' ' 654' ' ' VAL . 25.4 m-90 -74.3 -8.05 54.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 108.034 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 113.15 18.71 7.1 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.466 1.104 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.439 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 125.35 169.6 12.93 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.566 ' HA ' ' CD2' ' B' ' 651' ' ' TYR . 86.5 p -97.25 -17.95 19.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.044 179.944 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . -91.96 18.23 54.2 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.497 1.123 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.84 140.88 41.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.017 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -56.52 -24.07 44.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -58.43 -72.14 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.724 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 5.6 t80 -50.89 -30.61 15.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.045 179.941 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.433 ' O ' ' CD ' ' B' ' 656' ' ' GLN . 1.9 mt-30 -57.75 -55.73 31.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.255 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . 0.482 ' HA2' ' NE2' ' B' ' 656' ' ' GLN . . . -55.6 -23.12 34.82 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.989 HG21 ' NE1' ' B' ' 643' ' ' TRP . 22.2 t -79.3 -42.63 23.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 0.755 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.19 -54.99 24.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.312 179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.552 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 2.3 pm0 -63.93 -35.88 82.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.339 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.411 ' HG3' ' O ' ' B' ' 653' ' ' GLY . 0.2 OUTLIER -65.79 -28.86 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 179.968 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.818 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 61.9 t-105 -76.18 -55.31 5.69 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.985 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.03 ' O ' HG22 ' B' ' 663' ' ' THR . 0.4 OUTLIER -64.09 -28.56 69.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.281 -179.995 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.552 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.88 -89.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.438 HG23 ' H ' ' B' ' 661' ' ' THR . 41.2 p -51.1 -23.94 3.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.951 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.818 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -55.19 -83.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.03 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -45.35 -28.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.983 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.438 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 27.1 tp10 -62.29 -49.46 75.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.102 . . . . 0.0 110.34 179.997 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.844 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.6 tm? -78.8 -32.45 46.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -64.79 -48.71 73.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.473 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.5 m-20 -63.31 -52.54 61.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.566 ' HB1' ' CA ' ' A' ' 57' ' ' PHE . . . -50.54 -43.42 56.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.865 HD22 HG22 ' B' ' 622' ' ' VAL . 1.0 OUTLIER -60.26 -45.72 92.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.514 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 1.3 mt-30 -57.21 -53.85 53.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 110.276 -179.96 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 2.3 t30 -69.36 -24.79 63.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.841 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.8 tm? -74.99 -43.39 54.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.786 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -82.27 -20.54 37.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.514 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 7.8 mmt180 -70.23 -28.31 65.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.694 HG21 ' CB ' ' A' ' 49' ' ' ALA . 27.3 m -105.6 -10.38 16.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 110.405 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.854 HG21 HG13 ' B' ' 618' ' ' ILE . 5.3 mt -95.66 -52.85 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.81 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 47.0 t -45.8 -29.57 1.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.96 -179.954 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.486 ' CB ' ' HB3' ' B' ' 682' ' ' ALA . 0.0 OUTLIER -69.27 -24.14 63.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.357 179.974 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.508 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.95 -29.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.446 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -48.91 -84.09 0.02 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.526 1.141 . . . . 0.0 110.982 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . . . . . . . . . 84.8 mt-30 -121.05 -11.22 8.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.431 0.724 . . . . 0.0 110.299 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.486 ' HB3' ' CB ' ' B' ' 678' ' ' GLU . . . -99.59 21.06 12.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.426 ' HG2' ' CE3' ' A' ' 42' ' ' TRP . 3.7 tmm? -58.53 -37.14 75.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.427 1.079 . . . . 0.0 110.966 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -96.89 -47.31 5.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . . . . . . . . . 39.7 m -140.4 -100.37 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.998 179.977 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 4.3 t -175.01 144.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.412 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 168.61 111.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 110.321 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 88.88 -29.74 5.76 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.495 1.122 . . . . 0.0 111.035 -179.938 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 8.9 t-20 -82.46 -64.92 1.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 0.796 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . . . . . . . . . 9.7 m -142.0 147.14 21.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.338 -179.995 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.469 HG23 ' N ' ' B' ' 692' ' ' GLY . 5.5 t -140.79 -51.56 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 110.409 -179.995 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . 0.469 ' N ' HG23 ' B' ' 691' ' ' THR . . . -61.0 -55.81 27.59 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.466 1.104 . . . . 0.0 111.008 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 11.9 mmt -50.94 -46.41 60.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 0.0 110.986 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 4.2 m-30 -74.43 156.36 37.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 111.014 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.975 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 47.9 mt-10 -96.83 -58.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.305 179.987 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 6.1 mtm -70.21 158.55 35.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.513 ' HG2' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -75.65 -64.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.244 -179.933 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 1.065 HG21 ' HB1' ' B' ' 641' ' ' ALA . 47.1 p -118.2 -86.97 0.63 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.416 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.461 ' CB ' ' O ' ' A' ' 5' ' ' THR . 2.1 m-20 159.22 130.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.38 -40.76 81.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.33 -48.0 83.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -65.28 -38.38 90.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 110.421 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.576 HD21 ' HB3' ' B' ' 641' ' ' ALA . 43.0 mt -70.41 -44.52 67.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.561 ' HB1' ' CB ' ' A' ' 83' ' ' SER . . . -66.49 -29.58 69.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -31.8 72.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 -179.974 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.503 ' CG ' ' HB3' ' B' ' 638' ' ' LYS . 2.0 mt-10 -99.12 -41.84 7.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.588 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -56.61 -56.37 22.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -48.9 -31.77 10.73 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.4 t30 -77.93 -30.65 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.639 ' HA ' HD12 ' A' ' 20' ' ' ILE . 93.7 t80 -74.41 -56.07 5.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -38.03 -35.73 0.17 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.33 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.17 -46.84 69.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.639 HD12 ' HA ' ' A' ' 17' ' ' PHE . 20.9 mt -59.8 -44.08 93.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.474 ' HB3' HD22 ' A' ' 68' ' ' LEU . 0.0 OUTLIER -61.25 -50.88 71.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.013 179.997 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.79 -47.39 86.19 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.539 1.15 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.629 ' CB ' HD21 ' B' ' 628' ' ' LEU . 68.2 m-20 -66.34 -45.08 81.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.978 HD23 HD11 ' A' ' 68' ' ' LEU . 14.4 tp -56.08 -43.71 78.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.93 -40.87 78.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.742 HG22 HE22 ' A' ' 30' ' ' GLN . 1.2 m -58.95 -45.74 89.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.36 -179.978 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.436 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 83.8 mm-40 -62.72 -48.09 80.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.857 HD13 ' NZ ' ' A' ' 65' ' ' LYS . 0.2 OUTLIER -53.55 -54.58 17.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 179.964 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.407 ' N ' HG22 ' A' ' 28' ' ' ILE . 0.2 OUTLIER -56.38 -35.21 67.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 -179.946 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.742 HE22 HG22 ' A' ' 26' ' ' THR . 0.0 OUTLIER -62.33 -40.71 97.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.273 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.757 HG21 HD21 ' B' ' 669' ' ' LEU . 7.1 t -71.96 -53.66 19.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.402 ' CG ' ' OE1' ' A' ' 58' ' ' GLN . 2.7 mt-10 -49.19 -41.77 37.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.257 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -55.04 7.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.032 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.434 HG22 HD11 ' B' ' 618' ' ' ILE . 1.0 OUTLIER -53.53 -43.65 68.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.567 1.167 . . . . 0.0 110.435 -179.999 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.591 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -52.79 -28.68 23.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.85 -39.39 55.81 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.478 ' O ' ' NE2' ' A' ' 41' ' ' GLN . 0.5 OUTLIER -76.41 -14.26 60.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 0.774 . . . . 0.0 109.996 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.806 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.4 OUTLIER -90.4 -61.15 1.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.701 HE22 HG11 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -50.38 -27.63 6.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.11 -7.73 76.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.445 1.091 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.569 ' O ' ' CG ' ' A' ' 42' ' ' TRP . 0.6 OUTLIER -130.08 100.02 5.28 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.456 0.739 . . . . 0.0 110.249 -179.993 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.748 ' CH2' ' HB2' ' B' ' 679' ' ' ALA . 67.2 m95 -162.7 156.61 20.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 107.978 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt180 -94.36 -46.62 6.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . -171.15 -86.59 0.06 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 110.986 -179.978 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.44 ' O ' ' CB ' ' A' ' 49' ' ' ALA . . . -50.56 -57.89 7.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.954 ' HB2' HG21 ' B' ' 690' ' ' VAL . . . -55.59 -23.7 28.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.607 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.94 -68.37 1.61 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 28.6 p -62.86 -28.11 69.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 110.359 -179.984 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.699 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -67.33 -50.3 60.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.876 ' O ' HG23 ' A' ' 54' ' ' VAL . . . -77.55 -56.91 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 47' ' ' GLY . 0.9 OUTLIER -40.37 -49.56 2.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.328 179.953 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.91 -48.3 71.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.416 ' HB1' ' HA ' ' B' ' 672' ' ' LEU . . . -56.76 -28.98 62.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 50' ' ' ALA . 40.9 t -74.08 -51.36 24.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 20.6 t -52.52 -54.68 14.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -56.18 -51.16 69.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.302 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.503 ' CE2' HG12 ' A' ' 31' ' ' VAL . 2.2 t80 -56.83 -47.11 81.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.463 ' O ' ' HB3' ' A' ' 61' ' ' ALA . 0.7 OUTLIER -53.98 -58.36 7.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.324 179.96 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 10.5 mm-40 -51.21 -36.01 39.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 110.298 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.447 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -72.92 -33.23 65.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.605 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.88 -57.25 13.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 -179.924 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.459 ' ND2' ' O ' ' A' ' 58' ' ' GLN . 8.9 m-80 -49.09 -51.74 29.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 1.9 mmmt -51.12 -35.38 35.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.439 HE22 HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -77.44 -32.15 54.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.32 179.957 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.857 ' NZ ' HD13 ' A' ' 28' ' ' ILE . 0.1 OUTLIER -71.98 -38.34 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.973 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -69.99 -41.39 74.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.541 ' OE2' ' CE3' ' B' ' 658' ' ' TRP . 0.4 OUTLIER -76.74 -25.35 53.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.978 HD11 HD23 ' A' ' 24' ' ' LEU . 12.9 mt -71.24 -40.1 71.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -50.98 12.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.506 ' HG2' ' O ' ' A' ' 67' ' ' GLU . 10.5 pt-20 -47.47 -46.49 26.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.305 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.503 ' N ' ' CG ' ' A' ' 70' ' ' GLU . 24.9 mt -70.78 -36.86 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.12 -30.1 71.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.017 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.06 -29.57 18.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 110.349 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -50.01 -29.12 8.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.863 HG22 HG13 ' A' ' 80' ' ' VAL . 5.8 mm -74.56 -49.44 30.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.6 -39.21 49.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 110.306 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -77.17 -20.27 55.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.282 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.515 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -66.7 -24.27 66.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.947 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 114.96 16.27 7.43 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.863 HG13 HG22 ' A' ' 75' ' ' ILE . 0.2 OUTLIER -117.98 90.16 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 179.97 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 8.5 pt20 -136.89 7.22 2.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.581 ' O ' ' CD2' ' A' ' 82' ' ' TYR . 17.3 p90 -138.94 83.29 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 179.963 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.561 ' CB ' ' HB1' ' A' ' 11' ' ' ALA . 88.6 p -128.33 -54.43 1.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.001 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 32.8 mtt180 -88.44 18.04 4.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 110.333 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -74.77 57.79 0.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -129.44 -45.45 1.21 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.97 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.65 3.58 18.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -53.27 -26.16 17.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.323 179.973 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -91.37 13.05 18.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 180.0 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.04 -29.63 30.93 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 30.8 tt0 -59.7 -15.13 17.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 179.98 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -106.89 34.2 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 2.2 tt -81.87 -41.7 20.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.249 -179.95 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -58.52 -52.62 64.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 109.96 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 4.8 t -42.84 -53.89 4.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -59.32 2.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.446 1.091 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 3.5 tmm? -53.4 170.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 111.022 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -155.31 77.89 0.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.502 1.126 . . . . 0.0 111.005 -179.949 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 1.5 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.453 0.737 . . . . 0.0 111.0 -179.991 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 2.2 ptt? . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.494 0.188 . . . . 0.0 111.007 . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 16.9 m -63.51 -33.87 76.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.999 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -141.57 110.96 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 -179.964 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -67.73 -9.32 42.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.332 179.971 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -67.98 -33.44 74.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.222 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' B' ' 608' ' ' PHE . 10.7 p-90 -162.15 103.38 1.12 Allowed 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . 0.442 ' O ' HG22 ' B' ' 611' ' ' ILE . 18.1 t30 -77.86 89.96 4.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.559 ' HB2' ' CH2' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -50.3 -43.12 53.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 110.998 179.959 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . 0.454 ' N ' ' CG ' ' B' ' 608' ' ' PHE . . . -63.11 -12.74 29.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.81 -62.62 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.46 1.1 . . . . 0.0 110.943 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.521 HG21 ' OE1' ' A' ' 41' ' ' GLN . 0.0 OUTLIER -56.59 -21.21 12.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.325 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 28.6 tt0 -64.55 -52.36 58.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -85.3 -16.03 41.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.467 ' CB ' ' HA ' ' B' ' 611' ' ' ILE . . . -45.91 -51.17 13.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.775 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.46 -47.48 85.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.61 -31.64 37.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.031 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.401 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -73.25 -41.06 64.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 109.259 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.975 HG13 HG21 ' B' ' 676' ' ' ILE . 29.1 mm -59.26 -48.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . 0.412 ' O ' ' HB ' ' B' ' 622' ' ' VAL . 3.5 mm-40 -52.61 -66.63 0.35 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.318 179.975 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . 0.416 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -51.07 -32.53 28.04 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.477 1.11 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.575 ' HB3' HG23 ' A' ' 31' ' ' VAL . 10.5 m120 -75.83 -32.88 59.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.871 HG23 ' O ' ' B' ' 618' ' ' ILE . 45.2 t -62.23 -55.76 21.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 21.7 p -64.68 -31.14 72.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.516 ' O ' HD12 ' B' ' 628' ' ' LEU . 36.2 m -56.21 -43.85 78.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 0.0 110.029 -179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.779 HD13 HD11 ' B' ' 669' ' ' LEU . 0.6 OUTLIER -70.16 -38.34 74.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 18.5 t-160 -59.24 -49.39 78.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.559 -179.939 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -74.28 -35.76 63.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.956 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.791 ' HB3' HD13 ' A' ' 24' ' ' LEU . 1.7 mt -58.23 -48.18 81.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.682 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -66.17 -35.61 80.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.97 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -63.94 -32.42 73.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 29.3 mm-40 -77.89 -40.77 38.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.455 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -72.31 -39.35 57.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.558 1.161 . . . . 0.0 111.019 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.646 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.0 OUTLIER -51.41 -36.26 42.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.317 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.468 ' O ' ' HG3' ' B' ' 638' ' ' LYS . 2.6 mt-30 -69.58 -25.87 64.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 0.0 110.253 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.679 ' O ' HD22 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -84.7 -32.26 23.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 0.0 110.026 -179.986 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -48.57 -51.81 25.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.446 HG22 ' H ' ' B' ' 637' ' ' THR . 0.1 OUTLIER -67.83 -23.43 65.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 110.409 179.996 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.503 ' HB3' ' CG ' ' A' ' 13' ' ' GLU . 2.5 mmmt -81.3 -34.9 31.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.679 HD22 ' O ' ' B' ' 635' ' ' SER . 1.5 mm? -87.39 -15.2 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.696 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -44.74 -34.71 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 1.065 ' HB1' HG21 ' A' ' 5' ' ' THR . . . -65.1 -30.38 71.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.609 ' N ' ' O ' ' B' ' 639' ' ' LEU . . . -61.9 -20.86 64.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.947 ' NE1' HG21 ' B' ' 654' ' ' VAL . 19.7 m-90 -91.61 -12.72 33.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 108.003 -179.98 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 123.61 8.27 6.41 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.453 ' N ' ' HA ' ' B' ' 641' ' ' ALA . . . 122.58 152.38 8.58 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.012 -0.835 . . . . 0.0 111.012 -179.935 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.532 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 4.8 t -73.65 163.8 27.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 0.0 110.004 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.82 2.36 29.36 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.545 1.153 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 33.7 p -84.04 147.77 27.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.752 . . . . 0.0 109.982 -179.985 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 4.2 tp10 -49.69 -50.95 41.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.133 . . . . 0.0 110.295 -179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.06 -71.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.696 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 10.9 t80 -48.86 -37.96 21.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.421 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.8 mm-40 -55.39 -52.95 61.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -58.25 -23.79 53.87 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 110.972 179.985 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.947 HG21 ' NE1' ' B' ' 643' ' ' TRP . 42.1 t -80.38 -46.77 21.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 0.755 . . . . 0.0 109.268 -179.953 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.506 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.42 -45.89 56.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 -179.982 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.405 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -66.49 -40.42 89.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 179.991 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 58.6 mttt -62.86 -28.97 70.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.849 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 70.3 t-105 -74.4 -56.82 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 108.007 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 0.974 ' O ' HG22 ' B' ' 663' ' ' THR . 9.6 t70 -61.91 -29.88 70.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.944 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.92 -91.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.412 ' H ' HG23 ' B' ' 661' ' ' THR . 50.2 p -50.14 -24.52 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.849 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.31 -82.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.35 179.96 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 0.974 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -48.1 -23.76 0.92 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.48 ' HA ' ' ND2' ' B' ' 667' ' ' ASN . 10.4 tp10 -67.47 -49.56 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 110.299 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.869 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.5 tm? -78.68 -25.09 44.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -73.68 -58.2 3.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.482 ' OD1' ' N ' ' B' ' 668' ' ' ALA . 1.1 p30 -57.57 -42.69 83.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.482 ' N ' ' OD1' ' B' ' 667' ' ' ASN . . . -58.74 -46.3 87.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 179.941 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.821 HD12 ' CD1' ' B' ' 665' ' ' LEU . 0.7 OUTLIER -58.6 -37.94 76.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . 0.534 ' O ' ' CG ' ' B' ' 674' ' ' ARG . 4.5 mm100 -63.41 -52.95 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . 0.429 ' HA ' ' HB2' ' B' ' 674' ' ' ARG . 6.4 t30 -70.75 -25.4 62.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 -179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.744 ' CD2' HG22 ' A' ' 54' ' ' VAL . 1.2 tm? -76.24 -43.19 43.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.717 ' CB ' HG21 ' B' ' 622' ' ' VAL . . . -82.39 -17.02 46.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.308 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . 0.534 ' CG ' ' O ' ' B' ' 670' ' ' GLN . 0.7 OUTLIER -71.63 -26.42 62.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.309 179.986 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.699 HG21 ' CB ' ' A' ' 49' ' ' ALA . 19.4 m -105.94 -9.92 16.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.396 179.959 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.975 HG21 HG13 ' B' ' 618' ' ' ILE . 11.3 mt -97.22 -51.48 10.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.775 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 29.6 t -41.49 -29.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.018 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.444 ' CD ' ' HA ' ' B' ' 675' ' ' THR . 7.9 pt-20 -69.24 -40.92 77.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.748 ' HB2' ' CH2' ' A' ' 42' ' ' TRP . . . -40.75 -33.04 0.25 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . . . . . . . . . . . -41.96 -83.63 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.104 . . . . 0.0 110.95 -179.995 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' B' ' 684' ' ' ALA . 13.7 mt-30 -120.36 -37.31 3.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.758 . . . . 0.0 110.274 -179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.478 ' O ' ' N ' ' B' ' 685' ' ' SER . . . -41.83 -71.45 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 7.5 tpt -46.08 -21.53 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' B' ' 681' ' ' GLN . . . -99.89 35.13 2.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 -179.936 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.478 ' N ' ' O ' ' B' ' 682' ' ' ALA . 21.0 m -111.44 -97.08 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.968 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 1.2 t -144.41 136.32 26.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 110.365 -179.971 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 14.8 mt-10 -46.25 112.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.27 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . 0.46 ' O ' ' CB ' ' B' ' 693' ' ' MET . . . 112.17 14.92 10.3 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.491 1.119 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.612 ' O ' ' CE2' ' B' ' 694' ' ' PHE . 4.9 p30 -106.33 1.02 25.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 0.0 109.315 179.984 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.954 HG21 ' HB2' ' A' ' 46' ' ' ALA . 0.4 OUTLIER -96.11 172.78 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.992 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . 0.443 ' N ' HG13 ' B' ' 690' ' ' VAL . 6.0 m -36.04 -44.34 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.389 179.992 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . 0.533 ' H ' HG13 ' B' ' 690' ' ' VAL . . . -36.89 -53.0 1.51 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . 0.46 ' CB ' ' O ' ' B' ' 688' ' ' GLY . 0.0 OUTLIER -105.42 -38.63 6.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 0.766 . . . . 0.0 111.009 179.988 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.612 ' CE2' ' O ' ' B' ' 689' ' ' ASN . 0.1 OUTLIER -33.78 112.53 0.13 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.982 -179.976 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.162 . . . . 0.0 109.333 -179.988 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.73 -66.0 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 110.294 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 14.9 mmt -83.9 165.04 19.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 -179.978 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.936 ' HG3' HG23 ' A' ' 5' ' ' THR . 0.0 OUTLIER -91.91 -45.53 8.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.955 HG21 ' O ' ' B' ' 641' ' ' ALA . 80.9 p -118.62 -88.65 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.391 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.484 ' CB ' ' O ' ' A' ' 5' ' ' THR . 1.7 m-20 157.64 125.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.932 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.68 -42.25 78.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.258 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.06 -47.31 86.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.96 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.52 -38.79 90.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 110.382 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.529 HD22 ' HB2' ' B' ' 642' ' ' ALA . 40.8 mt -70.26 -44.68 67.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.03 -28.95 69.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.81 -38.87 92.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -95.01 -42.66 8.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.259 -179.972 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.598 ' N ' HD21 ' B' ' 639' ' ' LEU . . . -55.03 -49.77 70.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -50.57 -41.62 42.41 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.443 1.089 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -72.34 -30.94 65.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.875 ' HA ' HD12 ' A' ' 20' ' ' ILE . 89.3 t80 -74.53 -53.95 8.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 111.042 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -40.51 -36.64 0.6 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.33 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.13 -39.67 75.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.875 HD12 ' HA ' ' A' ' 17' ' ' PHE . 14.8 mt -65.14 -42.35 94.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.683 ' HA ' HD11 ' A' ' 68' ' ' LEU . 5.1 t -61.76 -45.66 92.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.025 180.0 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -65.07 -51.66 48.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.551 1.157 . . . . 0.0 111.011 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.584 ' CB ' HD21 ' B' ' 628' ' ' LEU . 5.7 m-20 -60.18 -49.76 76.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.909 ' HA ' HD13 ' B' ' 628' ' ' LEU . 17.6 tp -50.85 -45.39 59.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.4 -43.04 91.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.408 ' O ' ' HG2' ' A' ' 30' ' ' GLN . 1.0 OUTLIER -52.26 -53.97 37.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 110.402 -179.999 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -58.89 -46.44 87.85 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.303 179.977 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.511 HG12 HD21 ' B' ' 665' ' ' LEU . 44.1 mt -53.26 -40.24 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -66.21 -41.01 90.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . 0.409 ' O ' ' HB ' ' A' ' 34' ' ' THR . 59.7 mm-40 -54.46 -50.93 66.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.847 HG21 HD21 ' B' ' 669' ' ' LEU . 47.1 t -62.4 -56.43 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.237 -179.96 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -46.88 -38.02 9.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.137 . . . . 0.0 110.323 -179.945 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.92 -54.03 5.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.96 179.994 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.806 HG23 ' HB1' ' B' ' 614' ' ' ALA . 0.9 OUTLIER -53.0 -45.04 67.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 110.363 -179.928 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.635 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -51.95 -34.67 43.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -46.81 -47.72 18.7 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.991 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . 0.411 ' O ' HG13 ' B' ' 611' ' ' ILE . 47.5 m -67.34 -33.4 75.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 109.998 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.525 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.3 OUTLIER -65.14 -65.26 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.635 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -51.41 -22.32 2.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 110.263 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -89.24 1.95 83.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.43 1.082 . . . . 0.0 110.957 -179.947 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.641 ' O ' ' CD2' ' A' ' 42' ' ' TRP . 0.4 OUTLIER -145.22 101.02 3.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 0.753 . . . . 0.0 110.323 -179.967 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.651 ' CD1' ' HA2' ' A' ' 47' ' ' GLY . 56.4 m95 -161.92 178.72 8.63 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.933 -1.136 . . . . 0.0 107.933 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.444 ' CG ' ' O ' ' A' ' 42' ' ' TRP . 0.0 OUTLIER 177.62 -60.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.304 179.969 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . 0.637 ' C ' ' H ' ' A' ' 46' ' ' ALA . . . -68.58 49.3 0.45 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.474 1.108 . . . . 0.0 110.956 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.407 ' H ' ' C ' ' A' ' 43' ' ' ARG . . . 63.91 -7.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.786 . . . . 0.0 109.295 179.965 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.637 ' H ' ' C ' ' A' ' 44' ' ' GLY . . . -56.36 -22.71 32.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.651 ' HA2' ' CD1' ' A' ' 42' ' ' TRP . . . -73.48 -66.72 1.95 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.563 1.164 . . . . 0.0 111.02 -179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.463 ' O ' ' HB2' ' A' ' 52' ' ' ALA . 51.6 p -50.14 -26.3 4.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 0.794 . . . . 0.0 110.394 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.822 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -77.9 -47.16 19.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 1.161 . . . . 0.0 109.354 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.73 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -77.57 -59.97 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.948 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.648 ' O ' HG23 ' A' ' 55' ' ' VAL . 0.3 OUTLIER -42.7 -32.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.938 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.463 ' HB2' ' O ' ' A' ' 48' ' ' THR . . . -73.86 -44.31 55.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -62.87 -57.11 11.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.73 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -53.92 -37.35 33.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 179.95 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.648 HG23 ' O ' ' A' ' 51' ' ' GLN . 2.2 t -59.82 -55.12 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 109.271 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.428 ' HD2' ' N ' ' A' ' 56' ' ' ARG . 0.0 OUTLIER -61.9 -50.42 72.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.336 179.949 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.669 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.7 OUTLIER -55.12 -42.93 73.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 179.997 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.524 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 7.0 mm-40 -55.0 -58.48 7.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.32 -179.966 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.469 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 4.7 mm-40 -55.19 -27.99 49.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.944 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.46 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -83.53 -27.6 29.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.896 ' HB1' ' NZ ' ' A' ' 65' ' ' LYS . . . -57.04 -59.58 4.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.957 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.626 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -54.51 -51.23 65.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.753 ' HG2' HG22 ' B' ' 661' ' ' THR . 0.7 OUTLIER -54.04 -34.56 60.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.247 -179.981 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.515 ' O ' ' CB ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -75.75 -36.84 59.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.313 179.972 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.896 ' NZ ' ' HB1' ' A' ' 61' ' ' ALA . 0.0 OUTLIER -70.17 -39.29 75.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -63.24 -50.59 69.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.319 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.791 ' OE2' HD11 ' A' ' 71' ' ' ILE . 2.8 tp10 -72.11 -29.35 63.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.75 HD12 ' HZ3' ' B' ' 658' ' ' TRP . 10.6 tp -75.56 -36.62 60.35 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.087 . . . . 0.0 109.348 -179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 24.9 t70 -77.87 -51.17 10.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.248 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.502 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 6.7 pt-20 -50.22 -46.97 55.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.261 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.791 HD11 ' OE2' ' A' ' 67' ' ' GLU . 70.8 mt -59.87 -45.56 94.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.946 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 87.8 p -66.17 -22.53 66.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 109.99 -179.976 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.493 ' HA ' ' HD3' ' A' ' 76' ' ' ARG . 1.3 m -91.81 -23.12 19.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.417 ' N ' ' O ' ' A' ' 70' ' ' GLU . 8.5 m-80 -66.1 -22.91 66.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.774 HG22 HG13 ' A' ' 80' ' ' VAL . 16.6 mm -67.41 -57.58 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.493 ' HD3' ' HA ' ' A' ' 73' ' ' THR . 0.0 OUTLIER -51.82 -30.9 25.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 179.99 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -76.24 -16.68 59.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.274 -179.963 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.568 ' HB2' ' O ' ' B' ' 642' ' ' ALA . . . -78.54 -16.68 57.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 112.49 13.47 11.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.966 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.774 HG13 HG22 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -114.08 90.66 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.515 0.773 . . . . 0.0 109.302 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -136.36 9.72 3.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.336 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.55 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 3.8 p90 -147.94 118.15 7.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.991 179.995 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -144.2 -47.0 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 0.0 110.002 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 87' ' ' GLU . 0.0 OUTLIER -88.37 8.79 25.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 110.299 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -40.23 -51.37 2.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -52.54 -46.58 66.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 179.952 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 84' ' ' ARG . 0.0 OUTLIER -51.54 -31.06 22.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.985 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.69 -52.4 57.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 110.27 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . 0.406 ' O ' ' C ' ' A' ' 90' ' ' GLN . 36.6 tt0 -95.11 23.98 5.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.268 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . 0.406 ' C ' ' O ' ' A' ' 89' ' ' GLN . 39.1 tp60 -38.72 -77.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 110.281 179.984 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 8.9 mt-30 -98.57 -80.35 0.46 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.13 . . . . 0.0 110.239 -179.941 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -127.29 -80.69 0.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.88 64.68 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.345 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 1.1 p -61.12 -15.4 32.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.937 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 5.2 t -82.16 -56.44 3.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.002 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -92.78 27.47 2.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.309 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.39 170.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.963 179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -70.95 -174.85 18.9 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.536 1.148 . . . . 0.0 111.008 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.452 0.737 . . . . 0.0 110.997 -179.985 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 4.0 mtt . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.483 0.182 . . . . 0.0 110.933 . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . . . . . . . . . 97.4 m -48.79 -44.34 38.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.416 179.975 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -153.98 113.36 3.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 110.314 179.947 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . . . . . . . . . 32.1 mt-30 -55.66 -39.37 70.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.312 -179.949 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -41.8 -36.69 1.08 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 0.0 110.339 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.682 ' CE3' HG21 ' B' ' 611' ' ' ILE . 36.7 p-90 -161.36 95.4 1.02 Allowed 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 13.5 t30 -54.36 135.9 44.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -65.97 -49.38 68.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.993 -179.966 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -71.95 -5.31 33.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.343 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . 0.734 ' O ' ' HB2' ' B' ' 614' ' ' ALA . . . -99.05 -49.84 1.55 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.682 HG21 ' CE3' ' B' ' 606' ' ' TRP . 0.0 OUTLIER -66.44 -21.65 28.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.983 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -76.69 -57.2 3.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.33 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -75.66 -17.62 59.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.806 ' HB1' HG23 ' A' ' 34' ' ' THR . . . -49.47 -51.3 36.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.847 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -53.32 -53.4 51.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.952 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.28 -30.17 37.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.142 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.492 ' HB3' ' O ' ' B' ' 614' ' ' ALA . . . -73.72 -36.71 65.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.892 HG13 HG21 ' B' ' 676' ' ' ILE . 27.6 mm -62.92 -46.75 95.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -54.54 -57.46 11.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . 0.406 ' O ' ' OG ' ' B' ' 624' ' ' SER . . . -60.87 -39.29 96.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.624 ' HB3' HG23 ' A' ' 31' ' ' VAL . 9.5 m120 -69.05 -30.25 68.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.885 HG23 ' O ' ' B' ' 618' ' ' ILE . 24.4 t -66.81 -55.17 19.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 22.1 p -64.11 -32.67 74.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.418 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.444 ' O ' ' HB2' ' B' ' 628' ' ' LEU . 70.2 m -54.36 -44.76 72.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.642 HG13 HD12 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -69.94 -32.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 179.966 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 20.5 t-160 -63.87 -47.76 79.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.115 . . . . 0.0 109.624 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 2.1 m -76.06 -34.67 59.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.987 -179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.909 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.6 mt -59.73 -46.39 89.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.336 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.731 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -67.37 -33.98 76.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.974 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -32.49 74.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 45.5 mm-40 -78.31 -38.67 41.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.308 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.438 ' N ' HD13 ' A' ' 20' ' ' ILE . . . -74.42 -38.11 45.77 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.636 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -51.5 -33.33 31.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 179.987 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -71.2 -30.13 66.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.246 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.545 ' HB3' HD12 ' B' ' 639' ' ' LEU . 0.5 OUTLIER -83.61 -18.93 36.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.998 -179.947 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -52.54 62.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.417 HG22 ' H ' ' B' ' 637' ' ' THR . 0.0 OUTLIER -69.83 -34.89 74.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 0.0 110.413 179.957 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.475 ' NZ ' ' HB2' ' B' ' 638' ' ' LYS . 0.6 OUTLIER -74.46 -26.31 59.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.987 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.598 HD21 ' N ' ' A' ' 14' ' ' ALA . 33.1 mt -94.42 -13.64 26.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.787 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -45.89 -35.34 4.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.955 ' O ' HG21 ' A' ' 5' ' ' THR . . . -59.54 -31.59 69.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.568 ' O ' ' HB2' ' A' ' 78' ' ' ALA . . . -62.3 -19.51 63.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.248 -179.936 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.949 ' NE1' HG21 ' B' ' 654' ' ' VAL . 15.1 m-90 -92.7 -39.53 11.22 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 138.63 68.58 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.441 ' H ' ' HA ' ' B' ' 641' ' ' ALA . . . 74.18 139.69 0.54 Allowed Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.957 -0.857 . . . . 0.0 110.957 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . . . . . . . . . 1.3 p -70.09 159.09 34.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.757 . . . . 0.0 109.989 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 68.68 6.16 48.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . 0.434 ' O ' ' CG ' ' B' ' 652' ' ' GLN . 34.4 p -78.17 150.31 33.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.021 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . 0.461 ' O ' ' HB2' ' B' ' 652' ' ' GLN . 12.8 pt-20 -52.22 -51.01 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -51.66 -71.22 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.787 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 11.3 t80 -48.76 -36.61 16.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . 0.461 ' HB2' ' O ' ' B' ' 649' ' ' GLU . 1.7 mm-40 -55.95 -54.59 42.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.52 -24.2 38.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.133 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.949 HG21 ' NE1' ' B' ' 643' ' ' TRP . 25.5 t -80.61 -46.4 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.557 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.31 -46.11 55.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.338 179.958 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.627 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -65.73 -36.16 82.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.983 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . 0.453 ' CB ' ' OE2' ' A' ' 67' ' ' GLU . 25.1 mttt -66.62 -34.99 79.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.789 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 66.4 t-105 -67.72 -56.65 8.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 107.981 -179.949 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 1.006 ' O ' HG22 ' B' ' 663' ' ' THR . 0.2 OUTLIER -64.83 -29.18 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.971 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.627 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -54.06 -89.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.753 HG22 ' HG2' ' A' ' 63' ' ' LYS . 67.6 p -50.43 -25.35 3.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.789 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -56.74 -85.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 1.006 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.4 OUTLIER -42.45 -33.03 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.435 179.976 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.46 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 23.3 tp10 -56.7 -49.07 76.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.646 HD13 ' HA ' ' A' ' 61' ' ' ALA . 3.7 tp -79.68 -37.49 35.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -55.9 -38.64 70.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.484 ' ND2' ' O ' ' B' ' 663' ' ' THR . 86.8 m-20 -75.88 -48.06 22.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 -179.938 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.669 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -56.65 -46.35 81.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.847 HD21 HG21 ' A' ' 31' ' ' VAL . 0.9 OUTLIER -60.43 -47.78 84.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.985 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -52.94 63.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -60.54 -28.67 68.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.823 HD23 ' CG2' ' B' ' 618' ' ' ILE . 0.4 OUTLIER -71.17 -54.82 9.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.257 -179.997 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.805 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -64.1 -22.57 66.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.263 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -69.74 -32.66 71.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 179.984 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.822 HG21 ' CB ' ' A' ' 49' ' ' ALA . 87.6 m -106.84 -7.63 17.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 -179.987 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.892 HG21 HG13 ' B' ' 618' ' ' ILE . 4.1 mt -97.98 -53.28 8.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 109.345 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.847 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 14.6 t -45.11 -29.02 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.987 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.527 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 16.8 pt-20 -66.29 -24.84 66.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.263 -179.976 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.55 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -40.41 -29.07 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.436 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -52.84 -84.8 0.03 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 179.981 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.431 ' H ' ' ND2' ' B' ' 689' ' ' ASN . 6.3 tp60 -121.91 -10.67 8.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.527 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -98.54 19.37 14.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . . . . . . . . . 10.5 tmm? -68.61 -19.59 64.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . . . . . . . . . . . -104.28 -50.83 3.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.365 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . . . . . . . . . 58.2 m -135.33 -99.35 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.005 179.946 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . 0.527 HG21 ' O ' ' B' ' 694' ' ' PHE . 0.4 OUTLIER 178.86 148.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.418 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . 0.518 ' CB ' ' O ' ' B' ' 686' ' ' THR . 2.2 mt-10 159.71 110.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 -179.961 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 87.37 -38.29 3.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.955 179.948 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . 0.481 ' HB3' HG22 ' B' ' 690' ' ' VAL . 0.7 OUTLIER -74.05 -66.1 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.481 HG22 ' HB3' ' B' ' 689' ' ' ASN . 0.0 OUTLIER -142.56 112.14 2.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.999 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -127.55 3.98 6.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 110.381 -179.984 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -60.4 -73.93 0.43 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.494 1.122 . . . . 0.0 111.026 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.01 -44.02 5.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 0.767 . . . . 0.0 111.028 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . 0.527 ' O ' HG21 ' B' ' 686' ' ' THR . 6.4 t80 -75.49 84.77 2.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 179.993 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.988 . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.3 pm0 -110.29 -30.11 7.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 110.292 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.653 ' HB3' HG22 ' A' ' 5' ' ' THR . 4.6 mmm -134.22 145.23 48.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.423 1.077 . . . . 0.0 111.007 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.703 ' O ' HG21 ' A' ' 9' ' ' THR . 0.0 OUTLIER -100.27 -1.63 35.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.319 179.968 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.723 ' HB ' ' HB1' ' B' ' 641' ' ' ALA . 9.8 t -67.7 -4.7 12.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 110.417 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.522 ' C ' ' O ' ' A' ' 5' ' ' THR . 1.8 m-20 -29.47 130.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.43 -36.96 46.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.145 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.403 ' O ' ' HB2' ' A' ' 12' ' ' GLN . . . -52.98 -47.08 68.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.703 HG21 ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -68.8 -52.12 33.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 14' ' ' ALA . 53.2 mt -53.11 -55.51 23.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.463 ' CB ' ' CB ' ' A' ' 83' ' ' SER . . . -54.42 -28.45 43.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.403 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -76.3 -30.65 57.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.311 -179.969 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.525 ' HA ' ' OD1' ' A' ' 16' ' ' ASN . 2.4 mp0 -94.29 -49.58 5.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.308 179.961 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 1.083 ' HB2' HG21 ' A' ' 75' ' ' ILE . . . -52.5 -35.59 53.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -69.15 -39.77 83.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.461 1.1 . . . . 0.0 111.019 179.953 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.525 ' OD1' ' HA ' ' A' ' 13' ' ' GLU . 0.2 OUTLIER -76.27 -26.48 55.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.685 ' CZ ' HG22 ' A' ' 71' ' ' ILE . 92.1 t80 -72.27 -54.62 9.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -38.4 -35.74 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.8 -44.32 81.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.558 ' N ' ' O ' ' A' ' 17' ' ' PHE . 23.5 mt -64.44 -48.11 86.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 59.4 p -57.96 -54.87 42.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -56.87 -58.84 12.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.514 1.134 . . . . 0.0 110.969 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 23' ' ' ASP . . . . . 0.62 ' CB ' HD21 ' B' ' 628' ' ' LEU . 3.2 m-20 -52.24 -48.61 65.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.884 ' HA ' HD13 ' B' ' 628' ' ' LEU . 15.1 tp -52.09 -39.53 59.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.795 ' CB ' ' HZ3' ' A' ' 65' ' ' LYS . 0.3 OUTLIER -72.73 -37.58 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -59.22 -42.51 91.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.453 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.503 ' HG3' ' CD1' ' B' ' 628' ' ' LEU . 37.0 mm-40 -71.47 -43.41 66.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.315 179.974 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . 0.444 HG21 ' HE3' ' A' ' 65' ' ' LYS . 45.4 mt -58.83 -42.71 86.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.355 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -67.33 -39.46 85.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -56.22 -44.7 79.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 110.297 179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.902 HG13 HD12 ' B' ' 618' ' ' ILE . 32.1 t -65.84 -51.2 64.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.354 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -46.75 -42.1 16.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 110.298 179.943 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.05 -51.91 9.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 0.0 109.975 -179.959 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.615 HG22 HD11 ' B' ' 618' ' ' ILE . 0.9 OUTLIER -53.04 -44.22 67.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 110.402 -179.991 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.771 ' HB1' HE22 ' A' ' 39' ' ' GLN . . . -53.12 -24.47 10.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.345 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -52.62 -53.4 32.73 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.494 1.121 . . . . 0.0 111.015 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . 70.5 m -61.96 -22.29 65.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.992 -179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.608 ' HG ' HG23 ' B' ' 676' ' ' ILE . 0.9 OUTLIER -79.46 -68.86 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.771 HE22 ' HB1' ' A' ' 35' ' ' ALA . 0.0 OUTLIER -49.98 -31.37 12.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 -180.0 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.628 ' O ' ' CZ2' ' B' ' 606' ' ' TRP . . . -80.38 1.5 81.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 41' ' ' GLN . . . . . 0.73 ' HB3' HD12 ' B' ' 611' ' ' ILE . 0.1 OUTLIER -145.71 105.59 4.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 0.794 . . . . 0.0 110.257 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 42' ' ' TRP . . . . . 0.634 ' CG ' ' HA2' ' A' ' 47' ' ' GLY . 54.6 m95 -163.35 148.69 11.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 107.967 179.984 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mmm180 -141.95 64.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 137.16 -156.24 23.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.509 1.13 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -50.35 -34.18 23.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 0.761 . . . . 0.0 109.269 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.44 ' HB1' ' CE3' ' A' ' 42' ' ' TRP . . . -49.22 -25.65 2.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.341 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.634 ' HA2' ' CG ' ' A' ' 42' ' ' TRP . . . -72.55 -70.92 1.14 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.002 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.42 ' O ' ' CB ' ' A' ' 52' ' ' ALA . 0.9 OUTLIER -56.97 -37.19 71.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 0.731 . . . . 0.0 110.376 -179.983 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.848 ' CB ' HG21 ' B' ' 675' ' ' THR . . . -55.26 -49.2 72.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.353 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.707 ' O ' HG12 ' A' ' 54' ' ' VAL . . . -78.05 -55.24 5.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.532 ' O ' ' HB ' ' A' ' 55' ' ' VAL . 2.0 tp60 -45.79 -49.93 14.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.995 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.518 ' O ' HG12 ' A' ' 55' ' ' VAL . . . -66.06 -23.42 66.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.492 ' N ' ' O ' ' A' ' 50' ' ' ALA . . . -78.23 -51.33 10.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.707 HG12 ' O ' ' A' ' 50' ' ' ALA . 0.2 OUTLIER -64.77 -42.92 96.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.258 -179.965 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.541 ' CG1' ' N ' ' A' ' 56' ' ' ARG . 0.5 OUTLIER -56.13 -52.29 52.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.541 ' N ' ' CG1' ' A' ' 55' ' ' VAL . 3.5 mtt180 -63.54 -45.42 90.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.271 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.695 ' HB2' ' HB1' ' B' ' 668' ' ' ALA . 0.4 OUTLIER -61.88 -36.82 82.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.991 -179.993 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.497 ' O ' ' ND2' ' A' ' 62' ' ' ASN . 2.3 mm-40 -61.28 -57.97 10.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.475 ' O ' ' OD1' ' A' ' 62' ' ' ASN . 3.3 mm-40 -54.97 -28.14 49.28 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.298 179.951 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.473 ' CB ' ' HG3' ' B' ' 664' ' ' GLU . . . -82.2 -28.49 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.507 ' N ' HD23 ' B' ' 665' ' ' LEU . . . -56.74 -58.01 9.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 62' ' ' ASN . . . . . 0.762 ' ND2' ' H ' ' A' ' 62' ' ' ASN . 0.0 OUTLIER -50.76 -49.89 57.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 179.986 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . . . . . . . . . 11.8 mtpp -49.58 -39.31 34.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 64' ' ' GLN . . . . . 0.418 ' O ' ' HB2' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -71.99 -40.64 68.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 179.982 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.795 ' HZ3' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -57.73 -34.93 70.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.96 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 5.3 tm0? -71.69 -55.65 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.355 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.552 ' OE2' HG21 ' B' ' 661' ' ' THR . 0.2 OUTLIER -57.38 -29.12 63.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.246 -179.977 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.685 HD21 HD23 ' A' ' 24' ' ' LEU . 1.2 mp -70.15 -57.84 4.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 -179.973 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.433 ' O ' ' N ' ' A' ' 73' ' ' THR . 1.3 t70 -62.43 -52.82 62.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.513 ' CG ' ' N ' ' A' ' 71' ' ' ILE . 5.5 pt-20 -46.9 -46.56 21.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.685 HG22 ' CZ ' ' A' ' 17' ' ' PHE . 21.0 mt -72.76 -42.1 61.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.405 ' HB3' ' O ' ' A' ' 68' ' ' LEU . 4.6 p -62.22 -26.55 68.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . 0.433 ' N ' ' O ' ' A' ' 69' ' ' ASP . 1.2 m -91.67 -31.07 15.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.967 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.481 ' OD1' ' NE1' ' B' ' 643' ' ' TRP . 2.9 m-80 -48.93 -32.0 8.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 1.083 HG21 ' HB2' ' A' ' 14' ' ' ALA . 5.6 mm -71.95 -47.1 57.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 4.0 mpt_? -54.25 -43.1 70.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 110.268 179.987 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 77' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -74.52 -20.64 59.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.958 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 78' ' ' ALA . . . . . 0.539 ' HB3' ' O ' ' A' ' 75' ' ' ILE . . . -63.17 -24.11 67.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . 113.15 20.06 6.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.412 1.07 . . . . 0.0 111.02 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 80' ' ' VAL . . . . . 0.817 ' CG1' HG22 ' A' ' 75' ' ' ILE . 0.4 OUTLIER -115.31 91.2 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.445 0.732 . . . . 0.0 109.291 -179.998 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 10.4 pt20 -140.63 9.44 2.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 82' ' ' TYR . . . . . 0.627 ' O ' ' CG ' ' A' ' 82' ' ' TYR . 9.0 p90 -145.77 87.27 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.965 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.463 ' CB ' ' CB ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -143.34 -62.56 0.41 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.996 179.993 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -81.17 -50.33 9.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 110.308 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -81.97 53.02 2.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -136.15 -61.13 0.71 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 31.9 tt0 -97.13 -52.44 3.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.6 tm-20 -47.29 -44.08 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.271 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 89' ' ' GLN . . . . . . . . . . . . . 25.5 tt0 -54.43 -28.92 47.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 -179.974 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 90' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.7 -27.3 37.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.303 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 91' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -99.1 5.45 46.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.306 -180.0 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -95.74 34.17 1.55 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 12.7 tp -100.12 54.36 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 90.0 p -112.21 -14.95 13.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.983 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 95' ' ' SER . . . . . . . . . . . . . 9.8 m -82.81 -50.56 8.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 109.983 -179.98 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 96' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -90.8 21.66 3.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.314 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 97' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -172.56 90.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 111.034 -180.0 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . 142.79 127.4 2.15 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.511 1.132 . . . . 0.0 111.02 -179.959 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 99' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 0.772 . . . . 0.0 110.966 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 601' ' ' MET . . . . . . . . . . . . . 1.5 tmm? . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.503 0.192 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' B' B ' 602' ' ' THR . . . . . 0.423 HG22 ' OE2' ' B' ' 603' ' ' GLU . 5.4 m -66.3 -47.77 72.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.359 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 603' ' ' GLU . . . . . 0.423 ' OE2' HG22 ' B' ' 602' ' ' THR . 2.1 mt-10 -138.26 111.12 7.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 180.0 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 604' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' B' ' 606' ' ' TRP . 0.4 OUTLIER -49.61 -42.2 44.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.103 . . . . 0.0 110.317 -179.989 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 605' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 -38.55 -29.97 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 180.0 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 606' ' ' TRP . . . . . 0.628 ' CZ2' ' O ' ' A' ' 40' ' ' GLY . 4.3 m95 -162.21 99.25 1.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 108.036 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 607' ' ' ASN . . . . . . . . . . . . . 6.9 m120 -60.52 91.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 608' ' ' PHE . . . . . 0.511 ' O ' ' CB ' ' B' ' 612' ' ' GLU . 1.8 p90 -56.3 -20.11 17.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 111.01 180.0 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 609' ' ' ALA . . . . . . . . . . . . . . . -66.59 -12.82 59.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 610' ' ' GLY . . . . . . . . . . . . . . . -98.23 -65.61 0.87 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.512 1.132 . . . . 0.0 110.97 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 611' ' ' ILE . . . . . 0.73 HD12 ' HB3' ' A' ' 41' ' ' GLN . 0.1 OUTLIER -53.81 -28.03 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 0.77 . . . . 0.0 109.324 -179.981 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 612' ' ' GLU . . . . . 0.511 ' CB ' ' O ' ' B' ' 608' ' ' PHE . 23.9 tt0 -60.21 -36.83 78.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 613' ' ' ALA . . . . . . . . . . . . . . . -84.51 -18.2 36.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 0.0 109.281 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 614' ' ' ALA . . . . . 0.482 ' HB3' ' O ' ' B' ' 611' ' ' ILE . . . -60.62 -48.56 81.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 615' ' ' ALA . . . . . 0.683 ' HB1' ' HA ' ' B' ' 677' ' ' SER . . . -59.84 -48.66 80.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 616' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.59 -35.03 53.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 110.017 179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 617' ' ' ALA . . . . . 0.407 ' O ' ' OD1' ' B' ' 621' ' ' ASN . . . -69.4 -44.92 70.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 618' ' ' ILE . . . . . 0.902 HD12 HG13 ' A' ' 31' ' ' VAL . 49.2 mm -54.29 -44.64 66.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 619' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -56.35 -63.4 1.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.318 -179.988 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 620' ' ' GLY . . . . . . . . . . . . . . . -56.53 -33.64 62.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.501 1.126 . . . . 0.0 110.968 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 621' ' ' ASN . . . . . 0.642 ' HB3' HG23 ' A' ' 31' ' ' VAL . 18.7 m120 -74.75 -31.98 61.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 622' ' ' VAL . . . . . 0.893 HG23 ' O ' ' B' ' 618' ' ' ILE . 21.1 t -64.95 -55.94 18.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 109.363 179.919 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 623' ' ' THR . . . . . . . . . . . . . 23.5 p -64.58 -32.37 74.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 -179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 624' ' ' SER . . . . . 0.548 ' O ' HD12 ' B' ' 628' ' ' LEU . 0.4 OUTLIER -55.1 -42.75 73.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.12 . . . . 0.0 110.01 179.959 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 625' ' ' ILE . . . . . 0.701 HD13 HD11 ' B' ' 669' ' ' LEU . 0.7 OUTLIER -73.25 -35.3 46.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -179.992 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 626' ' ' HIS . . . . . . . . . . . . . 13.5 t-160 -61.3 -46.85 88.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 627' ' ' SER . . . . . . . . . . . . . 3.1 m -76.84 -37.81 54.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 628' ' ' LEU . . . . . 0.884 HD13 ' HA ' ' A' ' 24' ' ' LEU . 1.5 mt -55.98 -48.72 75.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 629' ' ' LEU . . . . . 0.702 HD23 ' NE1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -65.47 -35.03 79.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.992 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 630' ' ' ASP . . . . . . . . . . . . . 24.5 t0 -64.3 -34.1 77.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 631' ' ' GLU . . . . . . . . . . . . . 40.4 mm-40 -77.06 -37.98 53.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.32 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 632' ' ' GLY . . . . . 0.459 ' HA2' HD13 ' A' ' 20' ' ' ILE . . . -74.47 -38.03 45.6 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 633' ' ' LYS . . . . . 0.628 ' HD2' ' CD1' ' B' ' 658' ' ' TRP . 0.1 OUTLIER -53.97 -36.48 62.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 0.773 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 634' ' ' GLN . . . . . 0.417 ' O ' HG23 ' B' ' 637' ' ' THR . 59.1 mt-30 -70.43 -19.2 63.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 635' ' ' SER . . . . . 0.669 ' HA ' ' CG ' ' B' ' 638' ' ' LYS . 0.2 OUTLIER -90.94 -27.96 18.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.002 179.969 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 636' ' ' LEU . . . . . 0.479 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.9 OUTLIER -53.96 -42.83 69.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 637' ' ' THR . . . . . 0.457 ' O ' ' N ' ' B' ' 640' ' ' ALA . 0.5 OUTLIER -69.61 -64.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.133 . . . . 0.0 110.389 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 638' ' ' LYS . . . . . 0.669 ' CG ' ' HA ' ' B' ' 635' ' ' SER . 2.8 pttt -53.08 -21.38 4.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 639' ' ' LEU . . . . . 0.641 HD12 ' HB3' ' B' ' 635' ' ' SER . 76.1 mt -96.81 -20.23 18.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 640' ' ' ALA . . . . . 0.559 ' HB2' ' CE1' ' B' ' 651' ' ' TYR . . . -46.33 -39.87 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 641' ' ' ALA . . . . . 0.723 ' HB1' ' HB ' ' A' ' 5' ' ' THR . . . -54.27 -32.32 55.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 642' ' ' ALA . . . . . 0.503 ' HB2' HD22 ' A' ' 10' ' ' LEU . . . -60.57 -18.59 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.315 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 643' ' ' TRP . . . . . 0.96 ' NE1' HG21 ' B' ' 654' ' ' VAL . 18.4 m-90 -95.57 -12.73 25.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 108.003 179.99 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 644' ' ' GLY . . . . . . . . . . . . . . . 129.57 -7.3 6.22 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.527 1.142 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 645' ' ' GLY . . . . . 0.426 ' CA ' ' HA ' ' B' ' 641' ' ' ALA . . . 154.65 -173.14 33.1 Favored Glycine 0 CA--C 1.529 0.95 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 646' ' ' SER . . . . . 0.475 ' HA ' ' HB1' ' B' ' 640' ' ' ALA . 2.4 p -116.15 68.33 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 0.748 . . . . 0.0 110.009 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 647' ' ' GLY . . . . . . . . . . . . . . . 172.34 -31.59 0.12 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 110.998 -179.972 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 648' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.0 145.2 13.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.025 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 649' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -49.59 -37.27 26.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 650' ' ' ALA . . . . . . . . . . . . . . . -50.43 -72.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 651' ' ' TYR . . . . . 0.559 ' CE1' ' HB2' ' B' ' 640' ' ' ALA . 4.6 t80 -51.89 -35.33 44.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.53 1.143 . . . . 0.0 111.021 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 652' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -58.05 -53.9 53.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 653' ' ' GLY . . . . . . . . . . . . . . . -55.86 -23.91 39.6 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.495 1.122 . . . . 0.0 111.034 179.981 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 654' ' ' VAL . . . . . 0.96 HG21 ' NE1' ' B' ' 643' ' ' TRP . 25.8 t -80.06 -46.9 21.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 655' ' ' GLN . . . . . 0.489 ' HG3' ' CZ ' ' B' ' 651' ' ' TYR . 0.0 OUTLIER -50.23 -46.74 54.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 110.287 179.994 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 656' ' ' GLN . . . . . 0.686 ' O ' ' HB2' ' B' ' 660' ' ' ALA . 0.0 OUTLIER -64.71 -36.72 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.306 179.984 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 657' ' ' LYS . . . . . . . . . . . . . 50.3 mttt -67.35 -33.44 75.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 658' ' ' TRP . . . . . 0.846 ' O ' ' HB2' ' B' ' 662' ' ' ALA . 65.9 t-105 -72.13 -56.28 5.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 108.036 179.986 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 659' ' ' ASP . . . . . 0.974 ' O ' HG22 ' B' ' 663' ' ' THR . 4.4 t0 -63.53 -30.49 71.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 179.959 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 660' ' ' ALA . . . . . 0.686 ' HB2' ' O ' ' B' ' 656' ' ' GLN . . . -53.3 -90.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 661' ' ' THR . . . . . 0.552 HG21 ' OE2' ' A' ' 67' ' ' GLU . 68.6 p -50.05 -24.9 2.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.405 179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 662' ' ' ALA . . . . . 0.846 ' HB2' ' O ' ' B' ' 658' ' ' TRP . . . -53.87 -84.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 663' ' ' THR . . . . . 0.974 HG22 ' O ' ' B' ' 659' ' ' ASP . 0.0 OUTLIER -44.63 -30.5 0.93 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.415 179.945 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 664' ' ' GLU . . . . . 0.473 ' HG3' ' CB ' ' A' ' 60' ' ' ALA . 9.7 tp10 -60.38 -50.02 75.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 665' ' ' LEU . . . . . 0.807 HD13 ' O ' ' B' ' 665' ' ' LEU . 1.2 tm? -78.32 -33.69 49.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 666' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -62.23 -48.23 80.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 667' ' ' ASN . . . . . 0.485 ' ND2' ' O ' ' B' ' 663' ' ' THR . 87.1 m-20 -64.79 -51.87 59.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 668' ' ' ALA . . . . . 0.695 ' HB1' ' HB2' ' A' ' 57' ' ' PHE . . . -50.96 -38.3 49.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 669' ' ' LEU . . . . . 0.885 HD21 HG21 ' A' ' 31' ' ' VAL . 1.7 mt -66.54 -44.88 81.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 670' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.67 -52.44 63.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 110.292 -179.958 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 671' ' ' ASN . . . . . . . . . . . . . 2.0 t30 -60.96 -28.31 68.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.259 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 672' ' ' LEU . . . . . 0.748 ' HG ' HD12 ' B' ' 676' ' ' ILE . 1.6 tp -74.95 -50.88 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 673' ' ' ALA . . . . . 0.689 ' HB2' HG22 ' B' ' 618' ' ' ILE . . . -68.76 -18.77 64.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.942 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 674' ' ' ARG . . . . . . . . . . . . . 4.9 mtm180 -71.23 -33.35 69.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 675' ' ' THR . . . . . 0.848 HG21 ' CB ' ' A' ' 49' ' ' ALA . 84.9 m -106.3 -9.35 16.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 110.392 -179.969 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 676' ' ' ILE . . . . . 0.856 HG21 HG13 ' B' ' 618' ' ' ILE . 6.2 mt -96.29 -55.15 6.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 677' ' ' SER . . . . . 0.683 ' HA ' ' HB1' ' B' ' 615' ' ' ALA . 35.5 t -44.57 -29.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.989 179.982 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 678' ' ' GLU . . . . . 0.564 ' HB2' ' HB3' ' B' ' 682' ' ' ALA . 0.1 OUTLIER -64.42 -29.35 70.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.972 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 679' ' ' ALA . . . . . 0.526 ' N ' ' O ' ' B' ' 676' ' ' ILE . . . -42.67 -28.07 0.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 680' ' ' GLY . . . . . 0.424 ' N ' ' C ' ' B' ' 678' ' ' GLU . . . -44.23 -83.36 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.528 1.143 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 681' ' ' GLN . . . . . 0.422 ' O ' ' N ' ' B' ' 684' ' ' ALA . 39.2 mt-30 -120.93 -37.44 2.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 0.0 110.269 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 682' ' ' ALA . . . . . 0.564 ' HB3' ' HB2' ' B' ' 678' ' ' GLU . . . -39.76 -68.8 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 683' ' ' MET . . . . . 0.409 ' C ' ' O ' ' B' ' 682' ' ' ALA . 10.4 tpt -36.85 -30.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 684' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' B' ' 682' ' ' ALA . . . -89.22 -48.1 7.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 685' ' ' SER . . . . . 0.447 ' N ' ' O ' ' B' ' 682' ' ' ALA . 20.7 m -59.3 -85.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.044 179.992 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 686' ' ' THR . . . . . . . . . . . . . 14.9 t -166.54 157.78 12.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 687' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -114.16 154.91 27.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 688' ' ' GLY . . . . . . . . . . . . . . . 91.07 -23.18 25.34 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 0.0 110.955 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 689' ' ' ASN . . . . . . . . . . . . . 58.2 t30 -91.37 -48.77 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.288 -179.974 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 690' ' ' VAL . . . . . 0.599 HG23 ' O ' ' B' ' 690' ' ' VAL . 16.5 m -82.03 105.36 11.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 691' ' ' THR . . . . . . . . . . . . . 5.7 m -139.58 -51.92 0.52 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.426 -179.984 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 692' ' ' GLY . . . . . . . . . . . . . . . -61.68 -52.36 51.35 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 693' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.57 -50.37 60.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 0.746 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 694' ' ' PHE . . . . . . . . . . . . . 17.3 m-85 -86.08 87.98 7.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 111.017 179.979 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 695' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 -179.965 . . . . . . . . 0 0 . 1 stop_ save_