data_2dzl_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 2dzl _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 ' 14' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 15' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.27 -63.61 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.483 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -41.85 -54.89 3.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.313 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.547 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -52.08 -64.58 0.77 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.643 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.407 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -43.37 -53.31 5.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.9 t -56.29 -48.67 79.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.261 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.483 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 4.3 mtp -51.72 -62.18 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.495 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 20.4 mt -40.12 -68.04 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -43.76 -53.59 5.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 10.1 mt-30 -50.43 -65.89 0.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.559 ' CZ ' HD11 ' A' ' 50' ' ' LEU . 24.7 t80 -45.9 -35.12 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.142 . . . . 0.0 110.979 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.468 ' CG2' ' HB1' ' A' ' 35' ' ' ALA . 99.1 t -72.64 -36.45 53.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.0 mt -75.41 -48.0 24.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.83 -46.04 74.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.565 ' CB ' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -73.89 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 119.61 36.75 0.82 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.3 m -111.65 -174.0 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.33 151.25 32.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -69.68 -36.0 75.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -61.4 -34.36 75.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 56.0 mm-40 -58.91 -50.31 74.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.468 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.92 -69.96 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -41.92 -64.57 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . 0.423 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 2.4 mm-40 -44.3 -55.22 5.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 42' ' ' ALA . 8.3 mp -55.53 -65.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.266 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 42' ' ' ALA . 27.9 mt -45.03 -62.69 1.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.87 -38.08 54.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.271 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 37' ' ' GLN . . . -86.55 11.4 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.433 ' CB ' ' HB1' ' A' ' 49' ' ' ALA . . . -140.24 27.43 2.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 53.33 20.71 2.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.4 m95 69.17 29.14 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 107.989 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.42 ' HA ' ' NE2' ' A' ' 45' ' ' GLN . 14.9 mm-40 -87.62 73.86 9.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.271 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.416 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 6.0 t80 -36.4 -63.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -41.68 -62.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 62.8 m -59.06 -60.82 3.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.421 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.433 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -41.65 -51.49 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.559 HD11 ' CZ ' ' A' ' 24' ' ' PHE . 3.2 tp -60.91 -51.0 71.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.1 t -52.26 -51.68 57.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.8 m -64.23 -64.99 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 110.437 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.565 ' CE2' ' CB ' ' A' ' 28' ' ' ALA . 11.4 t80 -37.75 -53.35 1.27 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.53 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 2.9 m-85 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 110.978 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -40.56 -61.12 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.24 -55.23 2.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.571 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -50.38 -63.99 0.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.58 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -48.04 -48.8 32.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 63.2 t -56.85 -46.44 83.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.8 mtp -54.93 -57.17 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 111.026 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.472 HG21 ' CB ' ' A' ' 35' ' ' ALA . 11.1 mt -45.33 -67.83 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 t30 -43.15 -50.47 6.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.1 mt-30 -50.85 -70.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 13.7 t80 -43.67 -34.64 1.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.0 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 30.1 t -72.59 -41.77 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.6 mt -71.6 -39.41 70.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -60.49 -53.2 60.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.255 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.56 ' HB2' ' CZ ' ' A' ' 53' ' ' PHE . . . -84.91 -76.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 125.08 40.53 0.41 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 23.6 p -106.78 -176.07 2.97 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.94 141.2 58.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -60.46 -21.8 62.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.08 -44.58 53.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 49.1 mt-30 -47.88 -52.81 17.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.472 ' CB ' HG21 ' A' ' 21' ' ' ILE . . . -40.28 -66.79 0.28 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 35' ' ' ALA . 6.6 tttt -39.62 -67.14 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -49.89 -68.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -40.4 -66.82 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.2 mt -41.75 -66.6 0.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -46.2 -56.63 5.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -54.73 -21.79 11.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.01 26.58 9.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.89 24.38 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.619 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.0 m95 68.71 26.69 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 108.04 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' C ' ' A' ' 46' ' ' PHE . 15.9 mm-40 -89.55 73.71 7.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.436 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.15 -57.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -44.14 -69.06 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 14.8 m -58.19 -57.99 10.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.431 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.422 ' CB ' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -52.94 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.442 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.9 tp -62.2 -51.19 68.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -47.44 -46.02 26.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.6 m -65.42 -68.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.56 ' CZ ' ' HB2' ' A' ' 28' ' ' ALA . 10.0 t80 -38.02 -40.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.442 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LEU . 2.2 mt-10 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.6 -58.53 1.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.451 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -43.45 -58.07 2.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.538 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -47.67 -63.77 0.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.599 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -44.65 -55.95 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.9 t -51.76 -51.2 28.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.451 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 5.9 mtp -50.08 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.491 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 22.5 mt -40.12 -56.13 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -51.72 -54.47 28.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -49.8 -67.44 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.226 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.488 ' CE2' HD13 ' A' ' 50' ' ' LEU . 7.2 t80 -42.33 -50.12 5.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.463 ' CG2' ' HB1' ' A' ' 35' ' ' ALA . 90.5 t -57.94 -37.67 62.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.8 mt -73.36 -52.89 12.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.8 -58.53 2.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.569 ' HB3' ' CZ ' ' A' ' 53' ' ' PHE . . . -77.73 -70.65 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 119.29 39.23 0.69 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.103 . . . . 0.0 111.035 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . 0.447 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 1.0 OUTLIER -110.49 -172.73 2.09 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.258 -1.015 . . . . 0.0 108.258 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.56 164.95 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.4 -56.42 3.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -47.04 -42.04 17.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 84.1 mm-40 -46.62 -55.22 8.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.463 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.26 -59.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -41.69 -70.15 0.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -45.07 -68.8 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.5 mp -40.67 -63.44 0.65 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.469 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.1 mt -48.84 -66.37 0.41 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.454 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.3 -64.15 0.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.33 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.91 -23.37 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.472 ' CB ' ' HB1' ' A' ' 49' ' ' ALA . . . -99.1 27.28 5.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.148 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' GLN . 1.5 m170 52.49 20.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.589 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.435 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 70.8 m95 69.48 32.66 3.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 108.058 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 46' ' ' PHE . 13.9 mt-30 -92.7 74.82 5.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.421 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.99 -60.95 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.961 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -41.83 -66.4 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.0 m -58.72 -58.22 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.472 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -41.22 -54.24 2.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.488 HD13 ' CE2' ' A' ' 24' ' ' PHE . 10.1 tp -61.4 -52.6 63.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.55 -46.16 48.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 34.3 m -66.22 -66.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.569 ' CZ ' ' HB3' ' A' ' 28' ' ' ALA . 2.7 t80 -37.92 -47.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.981 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -59.87 4.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -39.4 -57.01 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.549 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -40.47 -66.7 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.585 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -43.61 -56.14 3.89 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.331 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.489 ' CG1' ' OE1' ' A' ' 23' ' ' GLN . 76.4 t -50.37 -52.95 13.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.21 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.493 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 35.2 mt -40.3 -55.92 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -50.11 -50.83 47.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.489 ' OE1' ' CG1' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -54.96 -63.49 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.569 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 11.6 t80 -44.85 -50.23 10.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 111.011 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.47 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 65.7 t -59.51 -31.1 45.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -78.7 -58.73 3.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.87 -51.29 41.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.35 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.571 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -73.79 -66.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 108.38 29.27 4.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . 0.429 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 1.8 m -106.34 -174.1 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.2 163.08 1.73 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.47 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -78.57 -45.24 22.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -55.32 -43.64 75.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 13.7 mm100 -46.09 -54.93 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.452 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -41.94 -63.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 15.6 ttpt -40.15 -66.78 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -49.23 -68.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -40.56 -66.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.7 mt -42.43 -66.54 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -46.18 -57.72 4.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 -179.932 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.07 -21.14 4.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.122 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.47 ' CB ' ' HB1' ' A' ' 49' ' ' ALA . . . -107.48 28.3 8.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.449 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.69 24.41 4.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.53 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.1 m95 68.86 26.75 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 108.021 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.9 mm-40 -88.93 74.46 8.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.429 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.6 OUTLIER -34.57 -58.42 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 111.002 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -45.22 -56.39 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.1 m -66.35 -57.12 8.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.47 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -43.89 -52.18 7.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.335 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.569 HD12 ' CZ ' ' A' ' 24' ' ' PHE . 7.4 tp -62.93 -60.12 3.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.5 t -44.56 -45.1 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 2.9 m -66.47 -68.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.571 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 14.4 t80 -37.61 -49.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.404 ' CD2' ' HG ' ' A' ' 50' ' ' LEU . 3.7 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.957 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.04 -61.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.402 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.89 -59.01 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 110.287 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.549 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -43.97 -69.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.627 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.412 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 7.1 tt0 -40.75 -54.46 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 76.2 t -50.86 -54.86 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.402 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 5.2 mtp -47.98 -65.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.501 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 34.2 mt -42.35 -60.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -47.36 -46.18 25.47 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 6.0 mt-30 -61.56 -66.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.317 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.569 ' CZ ' HD13 ' A' ' 50' ' ' LEU . 17.3 t80 -41.92 -47.07 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.471 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 72.4 t -59.19 -40.79 81.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.0 mt -72.27 -51.2 21.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -44.46 -56.74 4.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB3' ' CZ ' ' A' ' 53' ' ' PHE . . . -84.36 -78.43 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 131.18 43.29 0.18 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 25.5 p -106.19 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.97 134.06 49.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.471 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -47.21 -39.94 15.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 34' ' ' GLN . 0.7 OUTLIER -58.72 -56.27 24.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' ASP . 68.4 mm-40 -38.88 -53.08 1.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.449 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.36 -65.3 0.42 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 35' ' ' ALA . 19.1 tttt -40.04 -63.83 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -51.22 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.4 mp -40.43 -62.51 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.462 ' O ' ' N ' ' A' ' 42' ' ' ALA . 9.9 mt -46.4 -66.82 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.0 OUTLIER -45.38 -60.52 2.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.99 -20.59 6.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -105.08 25.89 9.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.8 OUTLIER 53.3 22.61 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.59 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.7 m95 69.52 28.9 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 107.975 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.428 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.3 mm-40 -89.46 74.23 7.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.341 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.441 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 0.4 OUTLIER -34.67 -58.74 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.424 1.077 . . . . 0.0 111.006 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -44.37 -68.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 49' ' ' ALA . 21.3 m -55.77 -60.98 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.508 ' HB3' ' CE2' ' A' ' 24' ' ' PHE . . . -40.57 -55.26 2.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.569 HD13 ' CZ ' ' A' ' 24' ' ' PHE . 9.9 tp -59.65 -47.09 87.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.0 t -54.73 -52.82 61.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 109.968 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 25.1 m -59.64 -65.05 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.375 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.567 ' CZ ' ' HB3' ' A' ' 28' ' ' ALA . 3.8 t80 -37.53 -40.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.991 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 111.011 -179.993 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' ARG . 1.2 mp -42.21 -61.86 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.412 ' NE ' ' HG3' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.76 -58.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.308 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.502 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.2 OUTLIER -46.06 -69.96 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.577 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -40.16 -59.75 1.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 96.2 t -49.87 -55.05 5.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG3' ' NE ' ' A' ' 16' ' ' ARG . 6.1 mtp -45.81 -66.59 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.118 . . . . 0.0 111.028 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.494 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 20.9 mt -40.07 -63.77 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -47.54 -52.21 18.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 9.5 mt-30 -48.48 -71.02 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.43 ' CE2' HD12 ' A' ' 50' ' ' LEU . 5.4 t80 -42.36 -39.07 2.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.441 ' CG2' ' O ' ' A' ' 21' ' ' ILE . 39.4 t -67.85 -42.67 86.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.317 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.1 mt -71.28 -33.6 69.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.07 67.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.522 ' HB2' ' CE1' ' A' ' 53' ' ' PHE . . . -89.41 -78.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 128.2 42.21 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 31.6 p -109.34 179.73 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.332 -0.988 . . . . 0.0 108.332 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.31 136.43 57.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.44 -27.98 58.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.5 -44.68 77.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 35' ' ' ALA . 65.2 mt-30 -48.35 -54.3 14.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 0.0 110.344 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.407 ' O ' ' C ' ' A' ' 36' ' ' LYS . . . -40.23 -66.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 14.1 ttpp -40.09 -65.76 0.37 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.66 -68.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.349 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -40.19 -67.25 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.4 mt -41.08 -66.66 0.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.345 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER -46.19 -57.88 4.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 110.318 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.41 -21.02 5.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.07 27.94 8.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.75 24.08 4.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.635 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.403 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.4 m95 68.88 26.85 5.77 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.54 75.45 8.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.427 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.3 OUTLIER -34.22 -63.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -40.05 -65.75 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.9 m -58.87 -57.14 14.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.341 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -42.16 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.57 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.7 tp -59.76 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -43.28 -41.61 4.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.984 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 2.9 m -68.62 -66.79 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.522 ' CE1' ' HB2' ' A' ' 28' ' ' ALA . 3.9 t80 -43.52 -46.27 6.89 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.57 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.4 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.957 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.63 -66.94 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -38.94 -57.88 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.56 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -48.99 -67.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -43.0 -57.78 2.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.5 t -47.31 -54.03 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.6 mtp -49.41 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.499 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 29.1 mt -42.39 -61.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.5 t30 -46.8 -48.63 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.5 mt-30 -56.09 -66.5 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.436 ' CE2' ' HB3' ' A' ' 49' ' ' ALA . 8.3 t80 -43.81 -47.83 8.15 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.465 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 64.5 t -59.57 -38.44 75.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.9 mt -72.87 -44.87 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -52.64 -52.56 55.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.45 ' CB ' ' CE2' ' A' ' 53' ' ' PHE . . . -85.23 -73.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 120.41 42.42 0.5 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.512 1.132 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.1 m -112.3 -176.72 2.99 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.71 134.59 56.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.465 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -54.36 -40.13 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 34' ' ' GLN . 1.0 OUTLIER -53.48 -54.56 35.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 33' ' ' ASP . 81.4 mm-40 -38.79 -54.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.465 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.67 -65.64 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.7 ttmt -39.99 -65.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -51.56 -68.46 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 37' ' ' GLN . 5.8 mp -39.75 -64.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.6 mt -44.64 -66.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.3 OUTLIER -45.66 -58.74 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.68 -21.04 6.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.42 27.18 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.479 ' ND1' ' N ' ' A' ' 43' ' ' HIS . 0.0 OUTLIER 53.66 24.24 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.589 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.3 m95 68.6 27.07 6.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 108.042 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.37 75.1 8.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.43 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.36 -63.16 0.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.978 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -42.05 -66.57 0.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.8 m -54.46 -52.73 60.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.436 ' HB3' ' CE2' ' A' ' 24' ' ' PHE . . . -47.02 -62.76 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.467 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 10.2 tp -53.69 -55.54 25.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -47.7 -45.15 28.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.001 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 m -71.38 -66.3 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.393 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.45 ' CE2' ' CB ' ' A' ' 28' ' ' ALA . 7.8 t80 -37.44 -36.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 111.034 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.467 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.3 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.033 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' ARG . 2.3 tp -40.94 -66.0 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.06 -55.98 1.5 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.568 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -47.85 -68.82 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.658 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.405 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 3.1 tt0 -41.54 -55.11 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.155 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -49.59 -55.95 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.9 mtp -46.87 -66.47 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 111.026 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.502 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 42.2 mt -41.17 -64.32 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.1 t30 -42.04 -46.33 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.456 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -61.07 -67.14 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.356 179.945 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.561 ' CE2' ' HB3' ' A' ' 49' ' ' ALA . 8.5 t80 -42.12 -45.33 3.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.025 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.457 ' CG2' ' HB2' ' A' ' 35' ' ' ALA . 85.3 t -61.21 -40.79 87.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.5 mt -72.09 -47.34 52.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.337 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.56 -52.03 32.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB3' ' CE2' ' A' ' 53' ' ' PHE . . . -87.78 -77.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 125.79 40.76 0.37 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.981 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.8 m -108.87 177.56 4.73 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.0 128.63 36.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.453 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -43.29 -40.59 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -53.72 -52.15 61.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 64.7 mm-40 -40.17 -55.82 2.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.457 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -40.57 -67.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.415 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.5 ttpp -39.61 -69.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -46.83 -69.12 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.3 mp -39.89 -66.42 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.7 mt -44.12 -66.32 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.264 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.0 OUTLIER -44.68 -59.89 2.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.94 -23.26 6.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -103.35 27.84 6.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.456 ' ND1' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER 53.6 24.04 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.64 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.4 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 72.0 m95 68.8 27.65 5.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 108.001 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.429 ' HA ' ' NE2' ' A' ' 45' ' ' GLN . 14.4 mm-40 -89.05 74.65 8.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.424 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.75 -63.43 0.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.8 mt-10 -40.48 -68.49 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.34 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 54.9 m -55.28 -57.78 10.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.386 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.561 ' HB3' ' CE2' ' A' ' 24' ' ' PHE . . . -42.32 -57.95 2.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.554 HD11 ' CZ ' ' A' ' 24' ' ' PHE . 7.7 tp -58.52 -54.86 42.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.24 -47.35 18.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.6 m -67.66 -67.13 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.394 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.567 ' CE2' ' HB3' ' A' ' 28' ' ' ALA . 6.5 t80 -37.72 -45.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.527 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.4 m-85 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 111.048 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ARG . 0.9 OUTLIER -47.26 -67.23 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.04 -58.83 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.565 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -43.86 -65.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.572 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -44.81 -56.15 4.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.8 t -49.07 -52.84 9.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 21' ' ' ILE . 4.9 mtp -49.76 -67.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.497 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 40.4 mt -40.2 -55.64 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.3 t-20 -49.0 -52.05 27.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.4 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.4 mt-30 -56.67 -60.14 3.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.253 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.57 ' CE1' HD11 ' A' ' 50' ' ' LEU . 7.9 t80 -46.99 -48.27 21.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 111.027 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.465 ' CG2' ' HB3' ' A' ' 35' ' ' ALA . 99.1 t -61.99 -29.96 47.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.4 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.7 mt -78.85 -59.54 2.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.1 -49.75 30.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.56 ' HB3' ' CE2' ' A' ' 53' ' ' PHE . . . -75.41 -65.17 0.92 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 105.93 31.36 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . 0.458 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 13.9 m -110.28 -175.96 2.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -51.87 164.61 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.464 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -82.18 -58.53 2.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -44.47 -43.77 8.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 79.2 mm-40 -46.32 -55.23 7.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.465 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -40.4 -61.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 8.2 tttt -40.2 -62.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -52.62 -68.79 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 5.9 mp -40.41 -61.33 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.3 mt -46.73 -66.77 0.35 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.2 tt0 -46.22 -57.39 4.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.61 -21.23 6.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.25 27.41 9.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.62 24.34 4.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 109.552 179.955 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.406 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.3 m95 68.93 26.96 5.66 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.94 -1.134 . . . . 0.0 107.94 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.56 74.23 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.488 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 1.0 OUTLIER -34.81 -63.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.998 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.0 mm-40 -42.48 -65.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 9.9 m -55.78 -60.78 2.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.402 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.529 ' HB1' ' CE1' ' A' ' 24' ' ' PHE . . . -41.23 -56.89 2.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.57 HD11 ' CE1' ' A' ' 24' ' ' PHE . 6.5 tp -51.8 -58.63 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.8 m -49.38 -46.07 46.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 m -63.95 -59.38 4.57 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 110.424 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.56 ' CE2' ' HB3' ' A' ' 28' ' ' ALA . 8.0 t80 -47.45 -39.14 15.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 111.014 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.86 -65.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.61 -56.5 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.364 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.549 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -46.99 -67.76 0.25 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.629 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -45.03 -48.18 11.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.34 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 51.8 t -56.79 -47.1 83.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.2 mtp -55.96 -65.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 111.025 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.484 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 44.4 mt -40.66 -63.73 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -44.02 -49.15 8.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.421 ' O ' ' N ' ' A' ' 26' ' ' LEU . 7.7 mt-30 -56.98 -65.42 0.62 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 110.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.546 ' CZ ' HD13 ' A' ' 50' ' ' LEU . 25.5 t80 -46.16 -39.48 9.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.965 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.465 ' CG2' ' HB2' ' A' ' 35' ' ' ALA . 85.0 t -67.7 -36.39 75.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.8 mt -75.77 -55.07 5.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -46.97 -43.76 19.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -90.8 -78.6 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 124.99 40.35 0.42 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.148 . . . . 0.0 110.979 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 17.8 p -106.62 -169.48 1.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.61 136.26 51.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.37 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -50.83 -47.42 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 13.6 t0 -55.48 -49.05 73.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.5 tp60 -40.23 -59.55 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.241 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.465 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -39.62 -59.53 1.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -40.65 -61.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.54 -66.58 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.418 HD21 ' CD1' ' A' ' 53' ' ' PHE . 5.2 mp -40.44 -62.63 0.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.1 mt -45.03 -66.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.21 -57.63 4.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.85 -20.84 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.467 ' CB ' ' HB3' ' A' ' 49' ' ' ALA . . . -107.4 26.55 10.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.407 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 0.4 OUTLIER 53.95 23.67 4.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.565 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.6 m95 69.37 26.69 5.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.021 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.424 ' NE2' ' HA ' ' A' ' 45' ' ' GLN . 14.8 mm-40 -88.21 74.62 8.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.419 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.19 -63.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -42.2 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 18.9 m -51.88 -53.44 40.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.379 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.467 ' HB3' ' CB ' ' A' ' 42' ' ' ALA . . . -44.8 -58.27 3.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.546 HD13 ' CZ ' ' A' ' 24' ' ' PHE . 3.7 tp -54.85 -52.11 63.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.5 m -51.11 -49.45 60.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.2 m -65.76 -67.03 0.47 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.165 . . . . 0.0 110.415 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.418 ' CD1' HD21 ' A' ' 38' ' ' LEU . 17.7 t80 -37.95 -37.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.421 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 4.7 m-85 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 111.011 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.1 tp -40.77 -61.97 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.94 -60.67 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.571 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -41.17 -66.17 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.603 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -45.69 -51.22 12.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 82.0 t -53.22 -51.15 42.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.3 mtp -51.51 -63.88 0.99 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.436 HG22 ' CB ' ' A' ' 35' ' ' ALA . 19.1 mt -40.24 -68.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 21' ' ' ILE . 2.2 t-20 -39.4 -51.0 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.1 mt-30 -54.51 -65.6 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.485 ' CE2' HD12 ' A' ' 50' ' ' LEU . 20.0 t80 -45.94 -41.09 11.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.471 ' CG2' ' HB3' ' A' ' 35' ' ' ALA . 45.1 t -66.28 -33.8 65.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.2 mt -78.49 -52.16 8.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -58.75 -57.01 14.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.566 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -67.42 -69.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.48 25.64 3.96 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . 0.451 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 25.4 p -101.66 -175.94 3.0 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.68 164.88 1.86 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.428 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -75.34 -64.82 0.98 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -50.03 -32.87 16.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.414 ' OE1' ' NE2' ' A' ' 37' ' ' GLN . 44.0 mm-40 -57.1 -40.21 76.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.471 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -59.66 -28.24 67.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.0 tttm -70.93 -71.33 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . 0.414 ' NE2' ' OE1' ' A' ' 34' ' ' GLN . 8.8 pt20 -42.14 -55.98 3.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 3.2 tp -50.43 -66.39 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 42' ' ' ALA . 21.5 mt -42.03 -66.15 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -41.23 -59.85 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.87 -34.11 39.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -92.43 25.55 2.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.77 23.61 3.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.462 1.101 . . . . 0.0 109.622 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.402 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 69.8 m95 68.87 27.22 5.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.042 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.423 ' NE2' ' HA ' ' A' ' 45' ' ' GLN . 14.8 mm-40 -87.99 73.25 9.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.402 ' C ' ' O ' ' A' ' 45' ' ' GLN . 2.0 t80 -36.34 -59.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -44.14 -61.05 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 2.3 m -59.98 -55.38 34.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.4 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -46.51 -58.45 3.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.526 ' HG ' ' CE1' ' A' ' 54' ' ' PHE . 6.3 tp -58.96 -56.88 16.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 10.7 t -44.73 -50.01 10.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 21.9 m -68.16 -66.15 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.566 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 35.6 t80 -37.6 -36.64 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.526 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 3.1 m-85 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.987 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.1 -65.29 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.65 -55.04 4.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.555 ' HB3' ' CZ3' ' A' ' 44' ' ' TRP . 47.9 m170 -44.42 -65.22 0.54 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.586 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.14 -60.21 2.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.2 t -41.74 -61.42 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.86 -55.82 6.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 88.0 mt -44.25 -61.07 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -50.9 -53.24 34.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' LEU . 11.2 mt-30 -48.77 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.498 ' CE2' HD13 ' A' ' 50' ' ' LEU . 6.9 t80 -42.66 -49.67 5.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.462 ' CG2' ' HB1' ' A' ' 35' ' ' ALA . 60.5 t -57.82 -38.56 66.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.6 mt -73.09 -43.4 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -56.02 -49.53 73.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -88.7 -77.94 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 126.02 41.13 0.35 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -107.25 -168.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.88 136.66 57.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -53.85 -60.53 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 24.7 m-20 -43.1 -49.55 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.0 OUTLIER -38.73 -59.92 0.89 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 110.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.462 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -39.72 -56.97 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -42.01 -61.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -54.97 -68.77 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -40.15 -62.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . 10.1 mt -43.99 -66.18 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.61 -55.62 7.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.47 -21.91 7.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.468 ' CB ' ' HB1' ' A' ' 49' ' ' ALA . . . -107.96 27.66 9.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.412 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 11.3 m80 53.55 23.29 3.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.649 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.555 ' CZ3' ' HB3' ' A' ' 17' ' ' HIS . 65.4 m95 71.14 28.5 3.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.6 mm-40 -90.81 82.18 5.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.414 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.9 OUTLIER -36.81 -62.21 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.939 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -42.19 -69.37 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 15.5 m -53.18 -56.92 12.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.468 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -44.25 -60.23 2.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.498 HD13 ' CE2' ' A' ' 24' ' ' PHE . 6.8 tp -57.91 -61.64 2.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.32 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.6 m -41.22 -42.79 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.035 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.1 m -71.13 -68.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.43 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -37.65 -41.19 0.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.443 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.47 -61.97 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.07 -57.68 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.558 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -44.35 -65.18 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.641 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -57.04 4.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.5 t -49.84 -51.22 16.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -50.93 -67.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.499 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 34.7 mt -40.14 -66.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.9 OUTLIER -40.03 -57.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -49.13 -60.47 2.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.557 ' CZ ' HD11 ' A' ' 50' ' ' LEU . 9.1 t80 -45.91 -33.37 3.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.502 ' CG1' ' O ' ' A' ' 30' ' ' CYS . 2.5 t -73.61 -41.29 55.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.4 mt -71.58 -42.78 67.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.67 -52.36 62.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.563 ' HB1' ' CZ ' ' A' ' 53' ' ' PHE . . . -86.8 -76.07 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.256 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.87 40.4 0.49 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.48 1.113 . . . . 0.0 110.943 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . 0.502 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 0.8 OUTLIER -116.59 -176.6 3.0 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.97 160.95 1.8 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.1 -47.31 11.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -43.63 -40.1 3.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 54.6 mm-40 -59.69 -52.48 65.31 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.441 ' HB1' ' CG2' ' A' ' 21' ' ' ILE . . . -40.51 -62.68 0.74 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 21.6 tttt -45.24 -67.33 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -47.44 -66.63 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -41.34 -67.67 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.6 mt -42.32 -66.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.484 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.5 tt0 -45.18 -59.97 2.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.276 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.33 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -105.87 32.23 4.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.428 ' N ' ' O ' ' A' ' 40' ' ' GLN . 3.2 m-70 50.61 22.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.605 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.484 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.7 m95 69.43 35.02 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.481 ' N ' ' O ' ' A' ' 42' ' ' ALA . 12.9 mt-30 -95.22 74.88 3.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.334 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.431 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.47 -57.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -45.15 -68.75 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.7 m -57.16 -55.28 36.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.534 ' HB1' ' CE2' ' A' ' 24' ' ' PHE . . . -43.98 -56.87 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.557 HD11 ' CZ ' ' A' ' 24' ' ' PHE . 10.6 tp -57.77 -51.29 70.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.2 t -46.33 -54.75 8.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.987 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 4.9 m -58.52 -68.38 0.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.445 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.563 ' CZ ' ' HB1' ' A' ' 28' ' ' ALA . 4.7 t80 -37.61 -42.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.982 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.46 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.944 -179.93 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.305 -0.258 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.0 tp -43.47 -63.32 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -57.66 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.557 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -46.86 -67.59 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 109.598 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -44.66 -48.94 10.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.418 HG13 ' NE2' ' A' ' 23' ' ' GLN . 54.2 t -55.56 -48.99 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.5 mtp -54.35 -66.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.498 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 42.5 mt -40.88 -65.56 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -41.77 -47.44 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -59.91 -66.66 0.48 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.567 ' CE2' ' HB2' ' A' ' 49' ' ' ALA . 9.1 t80 -43.2 -44.0 4.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.456 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 63.9 t -62.65 -39.1 83.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.343 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.6 mt -73.55 -47.27 42.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -47.99 -53.65 15.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB3' ' CZ ' ' A' ' 53' ' ' PHE . . . -88.49 -79.55 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.28 42.92 0.2 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 26.2 p -107.58 -177.66 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.23 131.01 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.456 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -50.64 -29.42 11.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.0 -47.3 68.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 63.0 mt-30 -45.99 -51.58 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.306 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.412 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -40.42 -65.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 35' ' ' ALA . 12.8 ttpp -40.31 -68.94 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.43 -68.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.29 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -40.22 -62.53 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.7 mt -49.4 -66.54 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.42 -61.31 1.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.84 -24.92 10.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -100.6 27.47 5.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.55 23.57 3.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 109.614 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.405 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.7 m95 68.94 27.44 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.431 ' HA ' ' NE2' ' A' ' 45' ' ' GLN . 14.4 mm-40 -87.67 74.79 9.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.329 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.423 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.78 -58.98 0.49 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -44.9 -61.01 1.77 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m -61.27 -56.21 23.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.414 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.567 ' HB2' ' CE2' ' A' ' 24' ' ' PHE . . . -44.66 -56.49 4.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.485 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 7.2 tp -60.01 -54.08 50.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 16.6 t -48.16 -43.82 31.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.029 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 18.9 m -69.15 -67.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.433 179.941 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.567 ' CZ ' ' HB3' ' A' ' 28' ' ' ALA . 3.5 t80 -37.47 -49.5 1.04 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.485 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 6.3 m-85 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.038 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.3 mt-10 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.1 tp -40.54 -63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -38.91 -58.6 1.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.332 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.58 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -45.28 -66.06 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.638 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -45.19 -56.55 4.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 69.7 t -47.44 -53.81 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.36 -66.27 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.494 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 47.6 mt -40.71 -58.02 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.33 -47.45 62.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.9 mt-30 -57.26 -66.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.452 ' CE2' ' HB1' ' A' ' 49' ' ' ALA . 7.8 t80 -43.37 -48.81 7.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 111.041 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.446 ' CG2' ' HB3' ' A' ' 35' ' ' ALA . 60.7 t -60.57 -35.41 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.287 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.9 mt -74.22 -45.14 50.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -53.85 -47.22 71.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -90.35 -76.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.56 41.13 0.47 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.522 1.139 . . . . 0.0 110.962 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.2 m -110.98 -174.16 2.41 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.55 136.11 54.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.404 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -58.71 -41.27 85.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.95 -52.22 61.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 15.8 mm100 -39.35 -54.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.446 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -40.63 -65.31 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.5 tttt -39.99 -66.53 0.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.316 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.03 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -39.81 -64.82 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.313 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.5 mt -44.48 -66.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.9 OUTLIER -45.57 -59.34 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.329 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 -20.76 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.47 27.85 8.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.37 23.53 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.628 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.401 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.8 m95 69.13 28.33 5.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.43 ' NE2' ' HA ' ' A' ' 45' ' ' GLN . 14.2 mm-40 -88.98 75.11 8.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.427 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.9 OUTLIER -34.36 -63.54 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 111.046 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -41.65 -65.67 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.7 m -55.65 -55.83 27.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.452 ' HB1' ' CE2' ' A' ' 24' ' ' PHE . . . -43.89 -60.33 1.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.514 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 9.1 tp -55.68 -61.31 2.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.15 -48.4 4.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 110.01 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 20.8 m -66.71 -68.06 0.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 17.3 t80 -38.19 -45.99 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.514 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.147 . . . . 0.0 110.99 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.4 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.3 mp -40.38 -62.08 0.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.435 1.084 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.427 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.22 -57.57 1.69 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.536 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -47.93 -67.49 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 109.593 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.93 -51.86 5.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.7 t -55.07 -49.61 70.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.427 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -52.5 -65.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 111.01 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.485 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 23.9 mt -40.24 -66.71 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -40.52 -56.54 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 4.4 mt-30 -48.77 -69.4 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.485 ' CE2' HD13 ' A' ' 50' ' ' LEU . 5.7 t80 -44.09 -29.64 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.485 ' CG2' ' O ' ' A' ' 21' ' ' ILE . 18.9 t -79.07 -41.45 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.8 mt -71.76 -34.66 69.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.37 -51.25 46.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.555 ' HB2' ' CE2' ' A' ' 53' ' ' PHE . . . -79.32 -71.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 115.8 34.55 1.38 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.3 m -111.21 177.4 4.67 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -49.65 153.23 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -76.01 -49.17 18.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -50.37 -28.6 8.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.403 ' NE2' HD13 ' A' ' 38' ' ' LEU . 0.6 OUTLIER -65.57 -53.42 42.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.262 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -39.96 -60.39 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 20.7 tttt -43.55 -65.48 0.49 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -46.92 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.403 HD13 ' NE2' ' A' ' 34' ' ' GLN . 6.2 mp -42.73 -67.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.4 mt -41.15 -67.09 0.27 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -45.86 -59.12 2.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.38 -21.62 3.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.483 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -106.6 31.15 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.356 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.43 ' N ' ' O ' ' A' ' 40' ' ' GLN . 45.5 m80 50.94 22.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.421 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 69.87 34.02 2.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 0.0 108.019 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.483 ' N ' ' O ' ' A' ' 42' ' ' ALA . 13.2 mt-30 -94.45 75.15 3.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.428 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.5 OUTLIER -34.41 -63.39 0.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -40.5 -69.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.2 m -55.01 -57.24 12.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -42.11 -57.82 2.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.485 HD13 ' CE2' ' A' ' 24' ' ' PHE . 10.6 tp -57.96 -49.08 78.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.3 m -52.81 -44.37 66.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.127 . . . . 0.0 110.023 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.7 m -66.45 -67.83 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.379 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.555 ' CE2' ' HB2' ' A' ' 28' ' ' ALA . 21.6 t80 -37.59 -50.19 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.448 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.5 m-85 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.17 -57.96 10.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 2.5 tmt_? -43.15 -53.68 4.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.261 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.572 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -49.51 -66.71 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.596 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -45.08 -58.46 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.6 t -46.41 -53.41 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.4 mtp -49.72 -67.18 0.28 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 111.044 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.499 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 44.3 mt -40.16 -49.94 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -55.6 -50.78 69.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.454 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -55.75 -61.9 2.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 110.281 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.573 ' CZ ' HD13 ' A' ' 50' ' ' LEU . 15.8 t80 -44.68 -50.88 9.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.47 ' CG2' ' HB1' ' A' ' 35' ' ' ALA . 58.8 t -60.87 -30.01 46.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -77.43 -55.71 5.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -51.54 -51.41 55.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.236 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.566 ' HB3' ' CE2' ' A' ' 53' ' ' PHE . . . -75.44 -70.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.23 25.33 4.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.562 1.164 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . 0.463 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 2.3 m -100.17 -172.72 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 162.36 3.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.444 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -78.79 -56.59 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -44.59 -46.1 9.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 45.2 mm-40 -44.9 -55.84 5.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.131 . . . . 0.0 110.287 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.47 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.41 -61.31 0.93 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.6 ttpp -40.22 -61.58 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.6 OUTLIER -55.89 -66.91 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' GLN . 5.7 mp -39.96 -61.46 0.86 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.7 mt -47.08 -66.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.91 -57.46 4.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.54 -21.46 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.25 27.14 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.79 24.37 4.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.593 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.404 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 70.5 m95 68.86 26.63 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.441 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.7 mm-40 -88.7 73.5 8.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.49 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 1.2 t80 -34.34 -63.26 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.416 1.072 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.39 -62.89 0.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.6 m -58.67 -60.84 3.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.561 ' HB3' ' CE1' ' A' ' 24' ' ' PHE . . . -40.64 -55.17 2.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.573 HD13 ' CZ ' ' A' ' 24' ' ' PHE . 4.4 tp -54.14 -57.27 11.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -49.04 -48.85 43.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.992 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 11.9 m -62.65 -65.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.402 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 28' ' ' ALA . 9.6 t80 -38.93 -58.3 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.987 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.11 -62.16 0.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.43 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.21 -59.01 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.562 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -44.26 -68.15 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.636 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.409 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 5.1 tt0 -40.87 -56.61 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 85.2 t -50.17 -55.23 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.43 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.4 mtp -46.72 -66.54 0.39 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.482 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 28.4 mt -40.11 -64.2 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.7 OUTLIER -39.69 -59.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -48.1 -59.61 3.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.467 ' CE2' ' HB1' ' A' ' 49' ' ' ALA . 8.0 t80 -45.8 -36.48 5.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.984 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.472 ' CG1' ' O ' ' A' ' 30' ' ' CYS . 2.5 t -70.06 -41.21 79.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.3 mt -71.58 -46.76 58.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.326 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.71 -54.4 15.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.565 ' HB3' ' CE1' ' A' ' 53' ' ' PHE . . . -86.25 -76.38 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 123.83 39.98 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.548 1.155 . . . . 0.0 111.003 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . 0.472 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 0.8 OUTLIER -115.92 -177.45 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.36 158.32 2.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.08 -45.61 16.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.59 -41.07 6.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 63.1 mm-40 -58.43 -51.33 70.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.449 ' HB2' ' CG2' ' A' ' 21' ' ' ILE . . . -40.54 -66.16 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.118 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 5.6 ttpp -41.98 -70.41 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.256 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -45.26 -67.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 110.289 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.406 ' CD2' ' HB2' ' A' ' 53' ' ' PHE . 6.8 mp -40.48 -66.74 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.3 mt -45.65 -66.8 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.493 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.3 tt0 -42.96 -63.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -50.86 -25.24 4.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.342 179.923 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -100.53 31.82 3.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.469 ' N ' ' O ' ' A' ' 40' ' ' GLN . 6.1 m-70 50.11 22.36 0.92 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.493 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.6 m95 69.22 37.0 2.2 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.57 73.83 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.442 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.6 OUTLIER -34.22 -59.25 0.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -45.4 -68.23 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.6 m -55.8 -61.99 2.0 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.467 ' HB1' ' CE2' ' A' ' 24' ' ' PHE . . . -40.89 -54.78 2.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.459 HD12 ' CZ ' ' A' ' 24' ' ' PHE . 13.2 tp -57.9 -51.13 70.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.93 -53.88 17.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 29.1 m -57.58 -67.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.565 ' CE1' ' HB3' ' A' ' 28' ' ' ALA . 1.1 t80 -37.58 -37.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 111.009 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tp -42.75 -65.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.56 -57.09 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.59 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -47.98 -63.89 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.588 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -50.26 -52.54 35.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.6 t -49.96 -49.67 20.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.1 mtp -53.19 -59.65 4.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.444 1.09 . . . . 0.0 111.007 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.439 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 63.2 mt -44.62 -58.27 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -51.59 -48.57 63.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 10.0 mt-30 -56.32 -68.76 0.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 110.261 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.534 ' CE2' ' HB2' ' A' ' 49' ' ' ALA . 12.2 t80 -42.7 -43.29 3.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.467 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 97.8 t -63.42 -40.47 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.1 mt -72.26 -51.33 21.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.61 -55.08 4.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.561 ' HB3' ' CE1' ' A' ' 53' ' ' PHE . . . -86.76 -78.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.59 44.29 0.18 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 8.1 p -106.99 -174.25 2.49 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -65.52 134.09 52.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.467 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -47.75 -61.38 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -44.21 -48.35 9.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.15 -58.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.463 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -40.24 -61.85 0.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 38.7 tttp -40.07 -59.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.9 OUTLIER -55.38 -68.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.27 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.0 mp -40.31 -65.06 0.44 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ALA . 9.5 mt -41.18 -67.15 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.8 OUTLIER -46.1 -57.93 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.71 -20.75 5.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.67 27.56 9.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.32 23.93 3.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.639 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.405 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 72.0 m95 69.09 27.95 5.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 107.982 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.434 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.6 mm-40 -89.27 73.55 8.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.289 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.434 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.6 OUTLIER -34.24 -61.22 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -41.62 -65.47 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.3 m -58.48 -56.41 22.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.534 ' HB2' ' CE2' ' A' ' 24' ' ' PHE . . . -43.19 -56.5 3.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.552 ' HG ' ' CE1' ' A' ' 54' ' ' PHE . 9.7 tp -58.84 -55.08 39.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.87 -44.41 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 3.3 m -69.48 -68.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.388 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.561 ' CE1' ' HB3' ' A' ' 28' ' ' ALA . 3.9 t80 -38.06 -40.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . 0.552 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -41.51 -65.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.417 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.05 -58.48 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.568 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -45.34 -65.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.0 -57.47 3.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.0 t -47.99 -53.61 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.417 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.1 mtp -49.69 -65.78 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.963 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ILE . . . . . 0.463 ' CD1' ' HE3' ' A' ' 36' ' ' LYS . 18.2 mt -40.16 -46.95 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -59.96 -56.0 27.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -50.06 -65.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.29 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.562 ' CZ ' HD11 ' A' ' 50' ' ' LEU . 18.0 t80 -42.78 -53.31 4.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.944 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.467 ' CG2' ' HB3' ' A' ' 35' ' ' ALA . 87.3 t -57.78 -34.29 47.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.3 mt -73.63 -50.79 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.265 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.19 -54.88 11.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.486 ' CB ' ' CE2' ' A' ' 53' ' ' PHE . . . -79.13 -72.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 118.27 36.97 0.89 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.466 1.104 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' CYS . . . . . 0.406 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 1.0 OUTLIER -109.43 -170.54 1.67 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.63 153.83 9.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.459 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -76.3 -57.84 3.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.07 -43.25 6.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 71.0 mm-40 -46.32 -54.42 8.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . 0.467 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -40.22 -58.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.463 ' HE3' ' CD1' ' A' ' 21' ' ' ILE . 5.9 ttmt -40.44 -70.33 0.11 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -46.56 -68.68 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.2 mp -39.88 -65.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.3 mt -46.27 -66.78 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -43.65 -64.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.333 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.01 -21.98 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -102.94 30.58 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 40' ' ' GLN . 26.4 m80 50.04 22.08 0.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' TRP . . . . . 0.405 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 68.97 37.51 2.23 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.472 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.16 75.82 4.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' PHE . . . . . 0.433 ' C ' ' O ' ' A' ' 45' ' ' GLN . 7.0 t80 -35.03 -63.28 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.956 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -45.73 -67.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ALA . 16.1 m -51.02 -63.04 1.26 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.471 1.107 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . 0.428 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -40.34 -52.2 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.562 HD11 ' CZ ' ' A' ' 24' ' ' PHE . 7.0 tp -59.11 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 109.315 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.72 -47.0 67.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.016 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.6 m -66.32 -65.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.428 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' PHE . . . . . 0.486 ' CE2' ' CB ' ' A' ' 28' ' ' ALA . 6.5 t80 -37.71 -46.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 179.997 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 56.67 108.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 109.995 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 54.5 p -80.9 141.45 34.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.963 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -51.17 -101.06 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.514 1.134 . . . . 0.0 110.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.4 t -148.52 -55.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.744 . . . . 0.0 109.965 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 14.9 t 61.41 123.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.561 1.163 . . . . 0.0 110.021 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 80.42 117.33 0.34 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.537 1.148 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.72 -55.67 1.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 111.006 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 33.2 p -152.76 167.47 28.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 18.4 m -48.1 123.89 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 p30 -117.57 139.48 50.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.3 ptm -85.99 56.69 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 53.7 t0 -57.63 -59.89 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 15' ' ' LEU . 0.3 OUTLIER -59.63 -58.43 8.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.27 -63.61 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.483 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -41.85 -54.89 3.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.313 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.547 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -52.08 -64.58 0.77 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.643 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.407 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -43.37 -53.31 5.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.9 t -56.29 -48.67 79.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.261 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.483 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 4.3 mtp -51.72 -62.18 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.495 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 20.4 mt -40.12 -68.04 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -43.76 -53.59 5.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 10.1 mt-30 -50.43 -65.89 0.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.559 ' CZ ' HD11 ' A' ' 50' ' ' LEU . 24.7 t80 -45.9 -35.12 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.142 . . . . 0.0 110.979 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.468 ' CG2' ' HB1' ' A' ' 35' ' ' ALA . 99.1 t -72.64 -36.45 53.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.0 mt -75.41 -48.0 24.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.83 -46.04 74.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.565 ' CB ' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -73.89 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 119.61 36.75 0.82 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.3 m -111.65 -174.0 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.33 151.25 32.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -69.68 -36.0 75.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -61.4 -34.36 75.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 56.0 mm-40 -58.91 -50.31 74.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.468 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.92 -69.96 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -41.92 -64.57 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . 0.423 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 2.4 mm-40 -44.3 -55.22 5.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 42' ' ' ALA . 8.3 mp -55.53 -65.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.266 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 42' ' ' ALA . 27.9 mt -45.03 -62.69 1.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.87 -38.08 54.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.271 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 37' ' ' GLN . . . -86.55 11.4 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.433 ' CB ' ' HB1' ' A' ' 49' ' ' ALA . . . -140.24 27.43 2.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 53.33 20.71 2.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.4 m95 69.17 29.14 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 107.989 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.42 ' HA ' ' NE2' ' A' ' 45' ' ' GLN . 14.9 mm-40 -87.62 73.86 9.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.271 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.416 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 6.0 t80 -36.4 -63.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -41.68 -62.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 62.8 m -59.06 -60.82 3.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.421 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.433 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -41.65 -51.49 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.559 HD11 ' CZ ' ' A' ' 24' ' ' PHE . 3.2 tp -60.91 -51.0 71.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.1 t -52.26 -51.68 57.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.8 m -64.23 -64.99 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 110.437 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.565 ' CE2' ' CB ' ' A' ' 28' ' ' ALA . 11.4 t80 -37.75 -53.35 1.27 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.53 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 2.9 m-85 -54.41 -51.68 64.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 110.978 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -100.69 62.3 1.03 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.573 1.171 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -72.56 -59.88 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 37.4 p -73.29 60.34 0.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 174.68 86.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pt -99.61 155.74 36.15 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 58.99 5.1 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.523 1.801 . . . . 0.0 110.96 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 13.0 t-20 -45.01 147.35 0.69 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.04 -58.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 52.6 175.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.595 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t60 -170.07 72.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.567 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -40.07 127.14 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.586 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 58.4 t-80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.59 179.988 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -130.07 -58.67 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 0.778 . . . . 0.0 110.043 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 46.9 m 59.75 166.35 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -173.19 67.05 0.11 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.513 1.133 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 65.12 124.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 89.2 p -65.96 166.71 10.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 110.015 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -84.93 -102.94 0.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.466 1.104 . . . . 0.0 111.03 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -151.28 116.83 5.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 0.764 . . . . 0.0 110.996 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 32.6 p -44.6 148.64 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.155 . . . . 0.0 110.018 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 64.4 t -71.42 98.41 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -91.29 -56.1 3.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.84 81.24 7.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 111.007 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -93.38 -57.27 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 109.256 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.7 -56.37 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -40.56 -61.12 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.24 -55.23 2.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.571 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -50.38 -63.99 0.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.58 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -48.04 -48.8 32.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 63.2 t -56.85 -46.44 83.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.8 mtp -54.93 -57.17 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 111.026 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.472 HG21 ' CB ' ' A' ' 35' ' ' ALA . 11.1 mt -45.33 -67.83 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 t30 -43.15 -50.47 6.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.1 mt-30 -50.85 -70.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 13.7 t80 -43.67 -34.64 1.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.0 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 30.1 t -72.59 -41.77 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.6 mt -71.6 -39.41 70.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -60.49 -53.2 60.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.255 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.56 ' HB2' ' CZ ' ' A' ' 53' ' ' PHE . . . -84.91 -76.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 125.08 40.53 0.41 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 23.6 p -106.78 -176.07 2.97 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.94 141.2 58.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -60.46 -21.8 62.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.08 -44.58 53.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 49.1 mt-30 -47.88 -52.81 17.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.472 ' CB ' HG21 ' A' ' 21' ' ' ILE . . . -40.28 -66.79 0.28 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 35' ' ' ALA . 6.6 tttt -39.62 -67.14 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -49.89 -68.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -40.4 -66.82 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.2 mt -41.75 -66.6 0.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -46.2 -56.63 5.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -54.73 -21.79 11.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.01 26.58 9.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.89 24.38 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.619 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.0 m95 68.71 26.69 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 108.04 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' C ' ' A' ' 46' ' ' PHE . 15.9 mm-40 -89.55 73.71 7.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.436 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.15 -57.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -44.14 -69.06 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 14.8 m -58.19 -57.99 10.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.431 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.422 ' CB ' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -52.94 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.442 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.9 tp -62.2 -51.19 68.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -47.44 -46.02 26.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.6 m -65.42 -68.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.56 ' CZ ' ' HB2' ' A' ' 28' ' ' ALA . 10.0 t80 -38.02 -40.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.442 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -72.04 -57.12 4.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.028 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -54.46 -19.12 5.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.296 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -74.01 -56.96 4.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.266 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 8.4 t -83.35 56.18 3.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.379 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -64.99 103.91 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.2 pp -52.43 152.19 6.61 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 94.22 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.549 1.815 . . . . 0.0 110.976 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.9 t-20 177.24 116.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.358 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 25.3 t -122.97 118.28 27.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.01 132.43 49.21 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -174.11 160.24 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.468 ' O ' ' CG ' ' A' ' 65' ' ' HIS . 3.4 t-80 54.79 75.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.574 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -111.34 120.88 43.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.789 . . . . 0.0 109.961 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 38.4 m -142.35 114.63 8.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.65 119.85 3.65 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.464 1.102 . . . . 0.0 110.98 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.49 -58.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 0.794 . . . . 0.0 109.978 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.1 t 63.71 130.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -111.04 63.01 0.28 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -151.23 86.82 1.36 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 0.778 . . . . 0.0 111.018 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 34.9 p -178.13 118.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.95 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.2 p -63.08 115.68 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 33.9 t30 -159.55 -56.28 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -85.92 78.42 9.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.992 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 12.4 t0 -92.55 -56.63 2.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LEU . 2.2 mt-10 -66.57 -55.17 16.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.6 -58.53 1.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.451 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -43.45 -58.07 2.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.538 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -47.67 -63.77 0.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.599 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -44.65 -55.95 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.9 t -51.76 -51.2 28.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.451 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 5.9 mtp -50.08 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.491 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 22.5 mt -40.12 -56.13 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -51.72 -54.47 28.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -49.8 -67.44 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.226 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.488 ' CE2' HD13 ' A' ' 50' ' ' LEU . 7.2 t80 -42.33 -50.12 5.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.463 ' CG2' ' HB1' ' A' ' 35' ' ' ALA . 90.5 t -57.94 -37.67 62.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.8 mt -73.36 -52.89 12.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.8 -58.53 2.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.569 ' HB3' ' CZ ' ' A' ' 53' ' ' PHE . . . -77.73 -70.65 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 119.29 39.23 0.69 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.103 . . . . 0.0 111.035 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . 0.447 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 1.0 OUTLIER -110.49 -172.73 2.09 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.258 -1.015 . . . . 0.0 108.258 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.56 164.95 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.4 -56.42 3.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -47.04 -42.04 17.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 84.1 mm-40 -46.62 -55.22 8.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.463 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.26 -59.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -41.69 -70.15 0.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -45.07 -68.8 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.5 mp -40.67 -63.44 0.65 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.469 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.1 mt -48.84 -66.37 0.41 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.454 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.3 -64.15 0.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.33 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.91 -23.37 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.472 ' CB ' ' HB1' ' A' ' 49' ' ' ALA . . . -99.1 27.28 5.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.148 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' GLN . 1.5 m170 52.49 20.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.589 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.435 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 70.8 m95 69.48 32.66 3.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 108.058 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 46' ' ' PHE . 13.9 mt-30 -92.7 74.82 5.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.421 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.99 -60.95 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.961 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -41.83 -66.4 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.0 m -58.72 -58.22 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.472 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -41.22 -54.24 2.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.488 HD13 ' CE2' ' A' ' 24' ' ' PHE . 10.1 tp -61.4 -52.6 63.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.55 -46.16 48.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' GLU . 34.3 m -66.22 -66.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.569 ' CZ ' ' HB3' ' A' ' 28' ' ' ALA . 2.7 t80 -37.92 -47.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -67.35 -41.47 85.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 52' ' ' THR . 3.9 tt0 -72.68 -18.42 61.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.59 1.181 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 52' ' ' THR . 2.6 mm-40 -106.45 75.94 1.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 7.9 t -175.49 140.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -85.35 90.13 7.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.088 . . . . 0.0 109.289 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 4.4 pt -91.98 156.2 42.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 106.78 2.34 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 111.016 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.7 p30 -68.4 159.33 31.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 2.6 t -176.39 110.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 0.0 109.993 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.39 99.76 10.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.62 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -173.34 149.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.608 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 19.8 p-80 -114.5 95.06 5.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.557 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 29.5 m170 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.58 -179.997 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.1 m -113.92 140.55 48.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 0.762 . . . . 0.0 110.005 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.92 121.42 45.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.024 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.09 159.32 31.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -150.07 136.85 19.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 0.0 110.016 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 77.6 p -41.23 133.19 2.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -166.9 106.38 0.26 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 16.7 ptt? 38.52 50.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.991 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 93.4 p -101.76 81.45 2.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.995 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 61.1 t -112.47 -51.87 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.4 p30 -154.43 168.23 27.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.456 ' CB ' ' HB2' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -152.94 148.72 27.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.961 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -43.63 -55.67 4.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -66.63 -25.81 66.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.456 ' HB2' ' CB ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -63.06 -59.87 4.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -39.4 -57.01 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.549 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -40.47 -66.7 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.585 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -43.61 -56.14 3.89 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.331 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.489 ' CG1' ' OE1' ' A' ' 23' ' ' GLN . 76.4 t -50.37 -52.95 13.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.21 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.493 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 35.2 mt -40.3 -55.92 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -50.11 -50.83 47.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.489 ' OE1' ' CG1' ' A' ' 19' ' ' VAL . 0.0 OUTLIER -54.96 -63.49 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.569 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 11.6 t80 -44.85 -50.23 10.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 111.011 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.47 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 65.7 t -59.51 -31.1 45.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -78.7 -58.73 3.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.87 -51.29 41.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.35 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.571 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -73.79 -66.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 108.38 29.27 4.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . 0.429 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 1.8 m -106.34 -174.1 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.2 163.08 1.73 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.47 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -78.57 -45.24 22.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -55.32 -43.64 75.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 13.7 mm100 -46.09 -54.93 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.452 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -41.94 -63.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 15.6 ttpt -40.15 -66.78 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -49.23 -68.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -40.56 -66.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.7 mt -42.43 -66.54 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -46.18 -57.72 4.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 -179.932 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.07 -21.14 4.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.122 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.47 ' CB ' ' HB1' ' A' ' 49' ' ' ALA . . . -107.48 28.3 8.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.449 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.69 24.41 4.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.53 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.1 m95 68.86 26.75 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 108.021 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.9 mm-40 -88.93 74.46 8.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.429 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.6 OUTLIER -34.57 -58.42 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 111.002 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -45.22 -56.39 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.1 m -66.35 -57.12 8.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.47 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -43.89 -52.18 7.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.335 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.569 HD12 ' CZ ' ' A' ' 24' ' ' PHE . 7.4 tp -62.93 -60.12 3.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.5 t -44.56 -45.1 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 2.9 m -66.47 -68.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.571 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 14.4 t80 -37.61 -49.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.404 ' CD2' ' HG ' ' A' ' 50' ' ' LEU . 3.7 m-85 -61.98 -47.06 86.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.957 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 24.4 mm-40 -59.87 -99.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 39.36 35.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 10.5 t 39.01 43.4 0.77 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.118 . . . . 0.0 110.421 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -56.92 -26.97 60.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 20.8 pt -64.38 156.08 77.85 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.09 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 134.5 17.9 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.545 1.813 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 12.7 t-20 -157.36 -59.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.3 m 61.57 84.26 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -69.39 171.14 9.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.599 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -97.86 -61.65 1.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 21.1 t-80 58.99 156.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.634 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.3 t-160 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 109.588 -179.979 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.7 m -121.54 162.55 20.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 0.746 . . . . 0.0 110.029 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.9 t -163.96 115.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.992 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.54 117.91 6.39 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.514 1.134 . . . . 0.0 110.96 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.82 94.8 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 0.781 . . . . 0.0 110.02 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.2 t 58.59 96.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 109.988 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 100.1 150.48 24.92 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 111.043 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.425 ' O ' ' CG ' ' A' ' 8' ' ' MET . 2.8 ptp -112.76 56.28 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.77 . . . . 0.0 111.033 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 7.0 m -81.21 106.48 13.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.986 -179.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.4 m -53.63 120.19 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -100.95 151.66 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 33.3 mtm 44.75 77.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -94.82 -56.71 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -63.62 -56.53 15.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.04 -61.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.402 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.89 -59.01 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 110.287 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.549 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -43.97 -69.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.627 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.412 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 7.1 tt0 -40.75 -54.46 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 76.2 t -50.86 -54.86 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.402 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 5.2 mtp -47.98 -65.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.501 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 34.2 mt -42.35 -60.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -47.36 -46.18 25.47 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 6.0 mt-30 -61.56 -66.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.317 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.569 ' CZ ' HD13 ' A' ' 50' ' ' LEU . 17.3 t80 -41.92 -47.07 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.471 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 72.4 t -59.19 -40.79 81.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.0 mt -72.27 -51.2 21.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -44.46 -56.74 4.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB3' ' CZ ' ' A' ' 53' ' ' PHE . . . -84.36 -78.43 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 131.18 43.29 0.18 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 25.5 p -106.19 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.97 134.06 49.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.471 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -47.21 -39.94 15.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 34' ' ' GLN . 0.7 OUTLIER -58.72 -56.27 24.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' ASP . 68.4 mm-40 -38.88 -53.08 1.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.449 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.36 -65.3 0.42 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 35' ' ' ALA . 19.1 tttt -40.04 -63.83 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -51.22 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.4 mp -40.43 -62.51 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.462 ' O ' ' N ' ' A' ' 42' ' ' ALA . 9.9 mt -46.4 -66.82 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.0 OUTLIER -45.38 -60.52 2.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.99 -20.59 6.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -105.08 25.89 9.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.8 OUTLIER 53.3 22.61 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.59 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.7 m95 69.52 28.9 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 107.975 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.428 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.3 mm-40 -89.46 74.23 7.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.341 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.441 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 0.4 OUTLIER -34.67 -58.74 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.424 1.077 . . . . 0.0 111.006 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -44.37 -68.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 49' ' ' ALA . 21.3 m -55.77 -60.98 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.508 ' HB3' ' CE2' ' A' ' 24' ' ' PHE . . . -40.57 -55.26 2.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.569 HD13 ' CZ ' ' A' ' 24' ' ' PHE . 9.9 tp -59.65 -47.09 87.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.0 t -54.73 -52.82 61.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 109.968 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 25.1 m -59.64 -65.05 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.375 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.567 ' CZ ' ' HB3' ' A' ' 28' ' ' ALA . 3.8 t80 -37.53 -40.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.991 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.49 -59.56 3.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -88.83 61.35 5.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -95.28 72.28 3.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 47.6 p -121.29 73.15 1.02 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.392 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.1 t30 177.63 103.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pp -79.41 156.4 76.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -55.67 0.07 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.44 1.758 . . . . 0.0 110.977 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -161.26 141.34 10.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.4 m 64.82 118.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 27.7 t60 -75.49 72.6 2.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.629 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 37.9 t60 -106.05 174.58 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.625 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.4 t-160 66.11 162.14 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.624 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 8.4 m170 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.574 -179.972 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.8 t -110.46 118.48 36.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 0.788 . . . . 0.0 109.995 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 48.4 t -169.8 136.17 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 178.38 122.22 0.74 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 82.2 p -154.65 156.79 37.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -169.2 147.36 3.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.018 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.98 177.66 19.14 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -42.11 153.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 0.736 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 21.8 p -84.51 79.63 9.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.2 m -142.51 176.62 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.8 t-20 69.0 171.94 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -41.12 -39.88 1.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -44.91 -49.02 11.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -40.74 -56.64 2.11 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.123 . . . . 0.0 110.347 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' ARG . 1.2 mp -42.21 -61.86 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.412 ' NE ' ' HG3' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.76 -58.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.308 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.502 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.2 OUTLIER -46.06 -69.96 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.577 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -40.16 -59.75 1.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 96.2 t -49.87 -55.05 5.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG3' ' NE ' ' A' ' 16' ' ' ARG . 6.1 mtp -45.81 -66.59 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.118 . . . . 0.0 111.028 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.494 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 20.9 mt -40.07 -63.77 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -47.54 -52.21 18.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 9.5 mt-30 -48.48 -71.02 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.43 ' CE2' HD12 ' A' ' 50' ' ' LEU . 5.4 t80 -42.36 -39.07 2.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.441 ' CG2' ' O ' ' A' ' 21' ' ' ILE . 39.4 t -67.85 -42.67 86.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.317 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.1 mt -71.28 -33.6 69.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.07 67.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.522 ' HB2' ' CE1' ' A' ' 53' ' ' PHE . . . -89.41 -78.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 128.2 42.21 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 31.6 p -109.34 179.73 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.332 -0.988 . . . . 0.0 108.332 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.31 136.43 57.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.44 -27.98 58.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.5 -44.68 77.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 35' ' ' ALA . 65.2 mt-30 -48.35 -54.3 14.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 0.0 110.344 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.407 ' O ' ' C ' ' A' ' 36' ' ' LYS . . . -40.23 -66.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 14.1 ttpp -40.09 -65.76 0.37 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.66 -68.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.349 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -40.19 -67.25 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.4 mt -41.08 -66.66 0.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.345 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER -46.19 -57.88 4.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 110.318 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.41 -21.02 5.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.07 27.94 8.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.75 24.08 4.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.635 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.403 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.4 m95 68.88 26.85 5.77 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.54 75.45 8.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.427 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.3 OUTLIER -34.22 -63.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -40.05 -65.75 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.9 m -58.87 -57.14 14.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.341 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -42.16 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.57 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.7 tp -59.76 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -43.28 -41.61 4.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.984 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 2.9 m -68.62 -66.79 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.522 ' CE1' ' HB2' ' A' ' 28' ' ' ALA . 3.9 t80 -43.52 -46.27 6.89 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.57 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.4 m-85 -61.96 -49.8 74.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -66.76 -18.61 65.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.302 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 57' ' ' THR . 1.2 mm-40 -76.17 -62.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 56' ' ' GLU . 1.5 t 38.25 73.1 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 110.375 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 15.8 m-20 61.66 117.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 1.163 . . . . 0.0 109.315 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -85.17 158.57 58.09 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 161.09 39.51 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.484 1.781 . . . . 0.0 111.019 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -97.99 153.22 18.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 45.52 80.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.035 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.8 t-160 -106.06 -64.09 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.568 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 18.2 m170 -48.85 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.577 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 3.6 m80 -47.36 167.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.597 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 32.8 m170 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 109.613 179.975 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.46 111.69 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 0.759 . . . . 0.0 110.023 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.4 p -91.68 143.07 26.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.997 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.0 85.32 1.68 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.504 1.128 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -166.32 81.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 0.77 . . . . 0.0 110.034 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.7 p -172.11 136.18 0.84 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.989 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.52 134.54 12.39 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -123.97 160.16 28.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 111.014 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 10.0 t -92.22 90.49 7.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.961 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 4.5 p -157.49 -46.52 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 58.41 163.92 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mtm -143.55 83.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -95.11 -57.38 2.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -54.15 -57.55 10.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.26 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.63 -66.94 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -38.94 -57.88 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.56 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -48.99 -67.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -43.0 -57.78 2.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.5 t -47.31 -54.03 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.6 mtp -49.41 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.499 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 29.1 mt -42.39 -61.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.5 t30 -46.8 -48.63 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.5 mt-30 -56.09 -66.5 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.436 ' CE2' ' HB3' ' A' ' 49' ' ' ALA . 8.3 t80 -43.81 -47.83 8.15 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.465 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 64.5 t -59.57 -38.44 75.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.9 mt -72.87 -44.87 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -52.64 -52.56 55.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.45 ' CB ' ' CE2' ' A' ' 53' ' ' PHE . . . -85.23 -73.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 120.41 42.42 0.5 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.512 1.132 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.1 m -112.3 -176.72 2.99 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.71 134.59 56.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.465 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -54.36 -40.13 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 34' ' ' GLN . 1.0 OUTLIER -53.48 -54.56 35.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.404 ' C ' ' O ' ' A' ' 33' ' ' ASP . 81.4 mm-40 -38.79 -54.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.465 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.67 -65.64 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.7 ttmt -39.99 -65.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -51.56 -68.46 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 37' ' ' GLN . 5.8 mp -39.75 -64.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.6 mt -44.64 -66.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.3 OUTLIER -45.66 -58.74 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.68 -21.04 6.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.42 27.18 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.479 ' ND1' ' N ' ' A' ' 43' ' ' HIS . 0.0 OUTLIER 53.66 24.24 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.589 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.3 m95 68.6 27.07 6.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 108.042 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.37 75.1 8.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.43 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.36 -63.16 0.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.978 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -42.05 -66.57 0.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.8 m -54.46 -52.73 60.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.436 ' HB3' ' CE2' ' A' ' 24' ' ' PHE . . . -47.02 -62.76 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.467 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 10.2 tp -53.69 -55.54 25.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -47.7 -45.15 28.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.001 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 m -71.38 -66.3 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.393 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.45 ' CE2' ' CB ' ' A' ' 28' ' ' ALA . 7.8 t80 -37.44 -36.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 111.034 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.467 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.3 m-85 -74.06 -57.09 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.033 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 73.3 mt-30 -59.52 -20.04 52.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -58.72 -58.97 6.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.313 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 14.2 t 38.61 41.05 0.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.12 . . . . 0.0 110.43 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 17.2 m-20 -51.34 -30.43 18.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 41.5 pt -69.32 156.32 91.84 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 119.21 5.56 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.526 1.803 . . . . 0.0 111.044 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 20.4 t30 -164.38 146.69 8.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 32.9 t -73.51 119.17 17.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.949 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.42 ' CD2' ' HB3' ' A' ' 65' ' ' HIS . 4.5 t60 -124.78 -62.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.559 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 46.34 90.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.598 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.42 ' HB3' ' CD2' ' A' ' 63' ' ' HIS . 25.2 p-80 -93.95 170.6 9.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.61 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 3.2 p-80 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.591 -179.997 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.53 82.58 5.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.444 0.732 . . . . 0.0 110.026 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 57.2 p -82.9 138.71 33.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.007 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -128.19 -121.74 2.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.1 m -95.5 145.66 25.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 0.785 . . . . 0.0 110.011 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.1 m -143.96 104.78 4.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 109.978 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -179.75 -169.68 40.38 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.514 1.134 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.89 -55.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 0.743 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 5.3 m -133.79 157.96 44.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.016 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.0 p -40.88 136.83 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -122.12 124.14 43.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.5 tpt -60.17 -53.53 56.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.52 -55.74 2.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -43.63 -59.23 2.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' ARG . 2.3 tp -40.94 -66.0 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.06 -55.98 1.5 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.568 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -47.85 -68.82 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.658 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.405 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 3.1 tt0 -41.54 -55.11 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.155 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -49.59 -55.95 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.9 mtp -46.87 -66.47 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 111.026 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.502 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 42.2 mt -41.17 -64.32 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.1 t30 -42.04 -46.33 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.456 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -61.07 -67.14 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.356 179.945 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.561 ' CE2' ' HB3' ' A' ' 49' ' ' ALA . 8.5 t80 -42.12 -45.33 3.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.025 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.457 ' CG2' ' HB2' ' A' ' 35' ' ' ALA . 85.3 t -61.21 -40.79 87.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.5 mt -72.09 -47.34 52.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.337 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.56 -52.03 32.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB3' ' CE2' ' A' ' 53' ' ' PHE . . . -87.78 -77.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 125.79 40.76 0.37 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.981 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.8 m -108.87 177.56 4.73 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.0 128.63 36.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.453 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -43.29 -40.59 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -53.72 -52.15 61.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 64.7 mm-40 -40.17 -55.82 2.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.457 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -40.57 -67.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.415 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.5 ttpp -39.61 -69.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -46.83 -69.12 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.3 mp -39.89 -66.42 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.7 mt -44.12 -66.32 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.264 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.0 OUTLIER -44.68 -59.89 2.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.94 -23.26 6.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -103.35 27.84 6.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.456 ' ND1' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER 53.6 24.04 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.64 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.4 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 72.0 m95 68.8 27.65 5.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 108.001 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.429 ' HA ' ' NE2' ' A' ' 45' ' ' GLN . 14.4 mm-40 -89.05 74.65 8.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.424 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.75 -63.43 0.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.8 mt-10 -40.48 -68.49 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.34 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 54.9 m -55.28 -57.78 10.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.386 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.561 ' HB3' ' CE2' ' A' ' 24' ' ' PHE . . . -42.32 -57.95 2.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.554 HD11 ' CZ ' ' A' ' 24' ' ' PHE . 7.7 tp -58.52 -54.86 42.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.24 -47.35 18.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 56' ' ' GLU . 9.6 m -67.66 -67.13 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.394 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.567 ' CE2' ' HB3' ' A' ' 28' ' ' ALA . 6.5 t80 -37.72 -45.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.527 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.4 m-85 -62.08 -55.35 29.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 111.048 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -64.83 -22.89 67.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 52' ' ' THR . 9.2 mt-10 -65.47 -64.93 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 32.4 p -128.27 104.69 7.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.388 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -85.8 121.68 28.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.256 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -63.48 157.39 65.35 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 59.12 5.1 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 110.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 15.0 p30 -56.41 171.64 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 30.7 t -138.78 -57.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 28.3 p80 -84.83 152.73 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.118 . . . . 0.0 109.599 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -149.9 -61.75 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.643 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 10.0 p80 -110.02 157.93 18.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.579 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 13.0 m170 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.6 m -117.77 166.78 12.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.78 . . . . 0.0 109.994 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -145.03 158.48 43.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.99 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.9 145.73 10.55 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 0.0 111.004 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.2 p -110.12 -19.57 12.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 0.768 . . . . 0.0 109.974 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.5 t -172.16 -67.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.19 125.31 1.92 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -44.03 159.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 0.786 . . . . 0.0 111.008 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.31 152.06 34.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.004 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 35.2 m -123.83 158.6 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 35.1 m-20 -167.68 133.97 2.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -94.34 -54.41 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.957 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.84 -54.01 33.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.265 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.59 -57.77 8.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ARG . 0.9 OUTLIER -47.26 -67.23 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.04 -58.83 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.565 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -43.86 -65.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.572 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -44.81 -56.15 4.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.8 t -49.07 -52.84 9.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 21' ' ' ILE . 4.9 mtp -49.76 -67.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.497 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 40.4 mt -40.2 -55.64 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.3 t-20 -49.0 -52.05 27.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.4 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.4 mt-30 -56.67 -60.14 3.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.253 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.57 ' CE1' HD11 ' A' ' 50' ' ' LEU . 7.9 t80 -46.99 -48.27 21.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 111.027 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.465 ' CG2' ' HB3' ' A' ' 35' ' ' ALA . 99.1 t -61.99 -29.96 47.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.4 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.7 mt -78.85 -59.54 2.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.1 -49.75 30.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.56 ' HB3' ' CE2' ' A' ' 53' ' ' PHE . . . -75.41 -65.17 0.92 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 105.93 31.36 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . 0.458 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 13.9 m -110.28 -175.96 2.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -51.87 164.61 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.464 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -82.18 -58.53 2.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -44.47 -43.77 8.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 79.2 mm-40 -46.32 -55.23 7.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.465 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -40.4 -61.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 8.2 tttt -40.2 -62.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -52.62 -68.79 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 5.9 mp -40.41 -61.33 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.3 mt -46.73 -66.77 0.35 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.2 tt0 -46.22 -57.39 4.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.61 -21.23 6.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.25 27.41 9.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.62 24.34 4.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 109.552 179.955 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.406 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.3 m95 68.93 26.96 5.66 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.94 -1.134 . . . . 0.0 107.94 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.56 74.23 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.488 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 1.0 OUTLIER -34.81 -63.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.998 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.0 mm-40 -42.48 -65.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 9.9 m -55.78 -60.78 2.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.402 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.529 ' HB1' ' CE1' ' A' ' 24' ' ' PHE . . . -41.23 -56.89 2.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.57 HD11 ' CE1' ' A' ' 24' ' ' PHE . 6.5 tp -51.8 -58.63 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.8 m -49.38 -46.07 46.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 m -63.95 -59.38 4.57 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 110.424 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.56 ' CE2' ' HB3' ' A' ' 28' ' ' ALA . 8.0 t80 -47.45 -39.14 15.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -66.72 -66.35 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 111.014 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.8 pt20 -53.75 -19.55 4.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.356 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -97.82 73.21 2.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 6.6 t -112.84 -17.26 12.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.401 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 170.93 -47.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.315 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pt -69.43 155.0 94.36 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -51.78 0.11 Allowed 'Trans proline' 0 C--N 1.361 1.184 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 16.3 t30 63.57 151.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 59.75 89.52 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.975 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 62.2 t-80 -68.23 81.55 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.587 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.432 ' O ' ' N ' ' A' ' 66' ' ' HIS . 0.5 OUTLIER 54.19 66.97 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.57 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 69.22 -66.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.6 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 64' ' ' HIS . 15.7 m170 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.098 . . . . 0.0 109.589 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 96.7 p -140.93 103.77 4.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -169.8 108.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.983 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -179.66 143.45 5.64 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.0 t -141.17 99.57 3.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 0.736 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.1 p -74.07 -58.23 3.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 154.67 -131.39 3.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.519 1.137 . . . . 0.0 111.032 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.01 98.6 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 0.791 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -117.89 141.28 48.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.981 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.6 p -151.02 61.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 34.2 m-80 -144.54 104.43 4.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 53.0 mtm -99.7 78.86 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -91.61 -60.75 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -52.26 -48.88 65.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.86 -65.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.61 -56.5 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.364 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.549 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -46.99 -67.76 0.25 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.629 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -45.03 -48.18 11.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.34 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 51.8 t -56.79 -47.1 83.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.2 mtp -55.96 -65.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 111.025 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.484 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 44.4 mt -40.66 -63.73 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -44.02 -49.15 8.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.421 ' O ' ' N ' ' A' ' 26' ' ' LEU . 7.7 mt-30 -56.98 -65.42 0.62 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 110.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.546 ' CZ ' HD13 ' A' ' 50' ' ' LEU . 25.5 t80 -46.16 -39.48 9.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.965 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.465 ' CG2' ' HB2' ' A' ' 35' ' ' ALA . 85.0 t -67.7 -36.39 75.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.8 mt -75.77 -55.07 5.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -46.97 -43.76 19.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -90.8 -78.6 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 124.99 40.35 0.42 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.148 . . . . 0.0 110.979 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 17.8 p -106.62 -169.48 1.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.61 136.26 51.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.37 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -50.83 -47.42 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 13.6 t0 -55.48 -49.05 73.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.5 tp60 -40.23 -59.55 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.241 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.465 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -39.62 -59.53 1.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -40.65 -61.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.54 -66.58 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.418 HD21 ' CD1' ' A' ' 53' ' ' PHE . 5.2 mp -40.44 -62.63 0.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.1 mt -45.03 -66.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.21 -57.63 4.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.85 -20.84 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.467 ' CB ' ' HB3' ' A' ' 49' ' ' ALA . . . -107.4 26.55 10.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.407 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 0.4 OUTLIER 53.95 23.67 4.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.565 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.6 m95 69.37 26.69 5.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.021 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.424 ' NE2' ' HA ' ' A' ' 45' ' ' GLN . 14.8 mm-40 -88.21 74.62 8.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.419 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.19 -63.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -42.2 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 18.9 m -51.88 -53.44 40.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.379 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.467 ' HB3' ' CB ' ' A' ' 42' ' ' ALA . . . -44.8 -58.27 3.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.546 HD13 ' CZ ' ' A' ' 24' ' ' PHE . 3.7 tp -54.85 -52.11 63.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.5 m -51.11 -49.45 60.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.2 m -65.76 -67.03 0.47 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.165 . . . . 0.0 110.415 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.418 ' CD1' HD21 ' A' ' 38' ' ' LEU . 17.7 t80 -37.95 -37.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.421 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 4.7 m-85 -74.11 -60.08 2.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 33.0 mm-40 -58.76 -19.35 39.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.249 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -59.74 -67.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.327 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 11.0 p -82.34 71.37 9.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.377 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -159.51 157.01 29.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 3.5 pt -52.26 151.81 6.75 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.568 1.167 . . . . 0.0 109.312 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 173.26 14.81 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.502 1.79 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -141.34 150.38 42.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 36.4 p -65.21 123.33 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -167.11 140.9 3.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.66 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 14.0 m170 -117.84 69.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.588 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.7 t-160 -80.23 -62.61 1.63 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.598 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.4 m80 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.606 179.969 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 14.5 m -136.61 102.55 4.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 0.778 . . . . 0.0 110.022 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.7 t -73.1 -58.33 3.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.993 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.99 112.15 1.87 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.521 1.138 . . . . 0.0 110.958 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.3 t -168.93 80.77 0.13 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 0.751 . . . . 0.0 110.014 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -144.84 168.12 20.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.998 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.52 58.41 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.132 . . . . 0.0 111.023 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -155.49 161.15 40.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 0.785 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 3.7 m 63.83 168.94 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.999 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.5 m -79.98 114.19 20.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -82.04 -65.72 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.2 ptt? 37.99 35.67 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.956 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -76.63 -56.2 4.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.98 -59.3 5.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.1 tp -40.77 -61.97 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.94 -60.67 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.571 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -41.17 -66.17 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.603 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -45.69 -51.22 12.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 82.0 t -53.22 -51.15 42.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.3 mtp -51.51 -63.88 0.99 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.436 HG22 ' CB ' ' A' ' 35' ' ' ALA . 19.1 mt -40.24 -68.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 21' ' ' ILE . 2.2 t-20 -39.4 -51.0 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.1 mt-30 -54.51 -65.6 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.485 ' CE2' HD12 ' A' ' 50' ' ' LEU . 20.0 t80 -45.94 -41.09 11.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.471 ' CG2' ' HB3' ' A' ' 35' ' ' ALA . 45.1 t -66.28 -33.8 65.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.2 mt -78.49 -52.16 8.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -58.75 -57.01 14.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.566 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -67.42 -69.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.48 25.64 3.96 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . 0.451 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 25.4 p -101.66 -175.94 3.0 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.68 164.88 1.86 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.428 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -75.34 -64.82 0.98 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -50.03 -32.87 16.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.414 ' OE1' ' NE2' ' A' ' 37' ' ' GLN . 44.0 mm-40 -57.1 -40.21 76.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.471 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -59.66 -28.24 67.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.0 tttm -70.93 -71.33 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . 0.414 ' NE2' ' OE1' ' A' ' 34' ' ' GLN . 8.8 pt20 -42.14 -55.98 3.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 3.2 tp -50.43 -66.39 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 42' ' ' ALA . 21.5 mt -42.03 -66.15 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -41.23 -59.85 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.87 -34.11 39.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -92.43 25.55 2.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.77 23.61 3.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.462 1.101 . . . . 0.0 109.622 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.402 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 69.8 m95 68.87 27.22 5.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.042 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.423 ' NE2' ' HA ' ' A' ' 45' ' ' GLN . 14.8 mm-40 -87.99 73.25 9.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.402 ' C ' ' O ' ' A' ' 45' ' ' GLN . 2.0 t80 -36.34 -59.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -44.14 -61.05 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 2.3 m -59.98 -55.38 34.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.4 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -46.51 -58.45 3.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.526 ' HG ' ' CE1' ' A' ' 54' ' ' PHE . 6.3 tp -58.96 -56.88 16.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 10.7 t -44.73 -50.01 10.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 21.9 m -68.16 -66.15 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.566 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 35.6 t80 -37.6 -36.64 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.526 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 3.1 m-85 -73.76 -56.86 4.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.987 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 48.4 mt-30 -54.74 -18.9 5.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.286 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.85 -56.92 4.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 1.7 t -152.64 125.73 8.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.357 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 8.7 p-10 -65.96 143.64 57.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pp -52.97 156.75 3.24 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 145.8 31.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.541 1.811 . . . . 0.0 110.986 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -161.39 -55.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.57 125.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.978 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER 47.58 86.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -116.44 131.67 56.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -155.21 94.29 1.6 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.575 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 30.1 p80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.642 179.945 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 t 65.47 160.48 0.12 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.453 0.737 . . . . 0.0 109.958 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.27 169.41 24.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.032 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.32 -69.38 0.07 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.551 1.157 . . . . 0.0 111.021 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 58.85 81.26 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.766 . . . . 0.0 109.96 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 9.4 m -120.55 151.49 39.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.7 125.03 5.36 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -43.47 -55.07 4.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 0.72 . . . . 0.0 110.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.22 83.26 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 0.0 109.995 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 3.1 m -109.28 -33.31 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -71.43 149.47 45.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.37 -57.88 3.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -43.98 -57.27 3.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -44.0 -58.11 2.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.1 -65.29 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.65 -55.04 4.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.555 ' HB3' ' CZ3' ' A' ' 44' ' ' TRP . 47.9 m170 -44.42 -65.22 0.54 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.586 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.14 -60.21 2.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.2 t -41.74 -61.42 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.86 -55.82 6.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . . . . . . . . . 88.0 mt -44.25 -61.07 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -50.9 -53.24 34.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' LEU . 11.2 mt-30 -48.77 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.498 ' CE2' HD13 ' A' ' 50' ' ' LEU . 6.9 t80 -42.66 -49.67 5.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.462 ' CG2' ' HB1' ' A' ' 35' ' ' ALA . 60.5 t -57.82 -38.56 66.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.6 mt -73.09 -43.4 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -56.02 -49.53 73.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -88.7 -77.94 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 126.02 41.13 0.35 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -107.25 -168.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.88 136.66 57.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -53.85 -60.53 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 24.7 m-20 -43.1 -49.55 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.0 OUTLIER -38.73 -59.92 0.89 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 110.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.462 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -39.72 -56.97 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -42.01 -61.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -54.97 -68.77 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -40.15 -62.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . 10.1 mt -43.99 -66.18 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.61 -55.62 7.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.47 -21.91 7.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.468 ' CB ' ' HB1' ' A' ' 49' ' ' ALA . . . -107.96 27.66 9.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.412 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 11.3 m80 53.55 23.29 3.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.649 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.555 ' CZ3' ' HB3' ' A' ' 17' ' ' HIS . 65.4 m95 71.14 28.5 3.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.6 mm-40 -90.81 82.18 5.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.414 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.9 OUTLIER -36.81 -62.21 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.939 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -42.19 -69.37 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 15.5 m -53.18 -56.92 12.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.468 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -44.25 -60.23 2.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.498 HD13 ' CE2' ' A' ' 24' ' ' PHE . 6.8 tp -57.91 -61.64 2.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.32 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.6 m -41.22 -42.79 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.035 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.1 m -71.13 -68.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.43 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -37.65 -41.19 0.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 111.013 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.443 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -74.48 -58.82 3.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 9.8 mm-40 -54.35 -19.14 4.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -68.93 -57.75 5.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.278 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 53.2 p -83.04 58.29 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.399 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 62.6 t30 -167.87 139.79 3.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 19.1 pt -85.14 156.63 60.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.454 1.765 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -116.6 86.79 2.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -169.85 -54.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 30.7 t-80 66.5 123.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -51.97 137.48 26.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.593 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.4 t-160 -174.79 89.66 0.05 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.614 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 26.7 t60 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.582 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.3 t -70.87 120.01 15.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 0.768 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.84 -58.88 0.56 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.952 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -166.21 -84.33 0.05 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.4 p -165.27 79.28 0.32 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 0.765 . . . . 0.0 110.027 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.1 p 179.02 153.0 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.969 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -74.54 -110.37 0.09 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.61 93.99 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 12.7 p 56.04 168.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.3 p -138.64 159.03 31.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -152.33 -55.15 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.5 ttt -85.79 59.35 5.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 30.7 t70 -94.3 -56.04 2.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.347 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -68.98 -57.95 4.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.47 -61.97 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.07 -57.68 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.558 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -44.35 -65.18 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.641 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -57.04 4.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.5 t -49.84 -51.22 16.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -50.93 -67.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.499 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 34.7 mt -40.14 -66.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.9 OUTLIER -40.03 -57.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -49.13 -60.47 2.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.557 ' CZ ' HD11 ' A' ' 50' ' ' LEU . 9.1 t80 -45.91 -33.37 3.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.502 ' CG1' ' O ' ' A' ' 30' ' ' CYS . 2.5 t -73.61 -41.29 55.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.4 mt -71.58 -42.78 67.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.67 -52.36 62.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.563 ' HB1' ' CZ ' ' A' ' 53' ' ' PHE . . . -86.8 -76.07 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.256 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.87 40.4 0.49 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.48 1.113 . . . . 0.0 110.943 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . 0.502 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 0.8 OUTLIER -116.59 -176.6 3.0 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.97 160.95 1.8 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.1 -47.31 11.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -43.63 -40.1 3.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 54.6 mm-40 -59.69 -52.48 65.31 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.441 ' HB1' ' CG2' ' A' ' 21' ' ' ILE . . . -40.51 -62.68 0.74 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 21.6 tttt -45.24 -67.33 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -47.44 -66.63 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -41.34 -67.67 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.6 mt -42.32 -66.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.484 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.5 tt0 -45.18 -59.97 2.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.276 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.33 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -105.87 32.23 4.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.428 ' N ' ' O ' ' A' ' 40' ' ' GLN . 3.2 m-70 50.61 22.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.605 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.484 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.7 m95 69.43 35.02 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.481 ' N ' ' O ' ' A' ' 42' ' ' ALA . 12.9 mt-30 -95.22 74.88 3.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.334 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.431 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.47 -57.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -45.15 -68.75 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.7 m -57.16 -55.28 36.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.534 ' HB1' ' CE2' ' A' ' 24' ' ' PHE . . . -43.98 -56.87 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.557 HD11 ' CZ ' ' A' ' 24' ' ' PHE . 10.6 tp -57.77 -51.29 70.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.2 t -46.33 -54.75 8.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.987 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 4.9 m -58.52 -68.38 0.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.445 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.563 ' CZ ' ' HB1' ' A' ' 28' ' ' ALA . 4.7 t80 -37.61 -42.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.982 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.46 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 -70.08 -49.76 47.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.944 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -54.38 -19.55 5.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.4 mm-40 -76.64 -65.21 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 8.4 t 40.27 48.58 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.369 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 10.7 t-20 -98.88 103.7 15.67 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.235 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -94.33 156.02 39.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.79 8.13 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.513 1.797 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -127.95 144.67 51.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.43 89.03 0.1 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -138.15 126.22 22.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -59.87 118.14 5.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.597 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 14.8 p-80 -119.37 117.19 27.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.586 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 38.5 p-80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.61 179.968 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 15.1 m -147.69 163.89 35.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 110.035 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.1 t -147.78 114.02 5.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 110.019 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.01 154.64 21.64 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.463 1.102 . . . . 0.0 110.992 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -164.24 156.08 16.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.007 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.23 113.98 19.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.066 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 123.68 169.5 13.19 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 61.59 105.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.765 . . . . 0.0 110.984 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -64.29 111.91 2.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.15 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 88.4 t -134.96 -63.7 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -58.18 151.58 18.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -77.7 54.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.567 1.167 . . . . 0.0 111.004 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -63.48 -55.04 27.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -64.72 -54.84 25.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.0 tp -43.47 -63.32 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -57.66 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.557 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -46.86 -67.59 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 109.598 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -44.66 -48.94 10.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.418 HG13 ' NE2' ' A' ' 23' ' ' GLN . 54.2 t -55.56 -48.99 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.5 mtp -54.35 -66.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.498 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 42.5 mt -40.88 -65.56 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -41.77 -47.44 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -59.91 -66.66 0.48 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.567 ' CE2' ' HB2' ' A' ' 49' ' ' ALA . 9.1 t80 -43.2 -44.0 4.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.456 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 63.9 t -62.65 -39.1 83.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.343 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.6 mt -73.55 -47.27 42.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -47.99 -53.65 15.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.567 ' HB3' ' CZ ' ' A' ' 53' ' ' PHE . . . -88.49 -79.55 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.28 42.92 0.2 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 26.2 p -107.58 -177.66 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -60.23 131.01 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.456 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -50.64 -29.42 11.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.0 -47.3 68.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 63.0 mt-30 -45.99 -51.58 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.306 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.412 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -40.42 -65.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 35' ' ' ALA . 12.8 ttpp -40.31 -68.94 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.43 -68.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.29 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -40.22 -62.53 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.7 mt -49.4 -66.54 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.42 -61.31 1.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.84 -24.92 10.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -100.6 27.47 5.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.55 23.57 3.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 109.614 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.405 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.7 m95 68.94 27.44 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.431 ' HA ' ' NE2' ' A' ' 45' ' ' GLN . 14.4 mm-40 -87.67 74.79 9.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.329 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.423 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.78 -58.98 0.49 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -44.9 -61.01 1.77 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m -61.27 -56.21 23.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.414 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.567 ' HB2' ' CE2' ' A' ' 24' ' ' PHE . . . -44.66 -56.49 4.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.485 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 7.2 tp -60.01 -54.08 50.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 16.6 t -48.16 -43.82 31.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.029 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.404 ' O ' ' N ' ' A' ' 56' ' ' GLU . 18.9 m -69.15 -67.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.433 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.567 ' CZ ' ' HB3' ' A' ' 28' ' ' ALA . 3.5 t80 -37.47 -49.5 1.04 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.485 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 6.3 m-85 -65.67 -47.71 74.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.038 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -64.55 -21.8 66.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.5 OUTLIER -68.27 -64.7 0.81 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.311 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER 60.87 126.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 71.2 m-80 -87.14 162.55 17.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 10.5 pt -54.49 154.28 8.99 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 131.3 14.15 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 57.4 m-20 -121.58 137.03 54.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.8 m -44.01 114.61 0.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 110.029 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 4.7 m170 -150.29 97.44 2.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.594 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -163.14 146.27 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.613 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 5.6 m-70 61.14 81.62 0.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.584 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 36.2 m80 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.57 -179.992 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.0 124.98 11.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 0.767 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.1 p -147.43 158.68 44.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.945 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.56 63.99 0.24 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.526 1.141 . . . . 0.0 111.042 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.86 84.01 1.86 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 0.741 . . . . 0.0 109.995 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 77.7 p -66.92 125.4 25.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.986 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -65.03 120.21 17.64 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.548 1.155 . . . . 0.0 110.983 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -37.85 151.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 0.795 . . . . 0.0 111.036 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 20.2 p -96.41 113.75 25.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.988 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.409 HG11 ' N ' ' A' ' 11' ' ' ASN . 6.1 p -118.93 -41.12 2.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . 0.409 ' N ' HG11 ' A' ' 10' ' ' VAL . 4.8 p-10 177.08 157.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -149.04 70.17 1.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 111.038 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 -94.99 -55.7 3.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.3 mt-10 -63.85 -57.88 8.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.1 tp -40.54 -63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -38.91 -58.6 1.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.332 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.58 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -45.28 -66.06 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.638 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -45.19 -56.55 4.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 69.7 t -47.44 -53.81 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.36 -66.27 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.494 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 47.6 mt -40.71 -58.02 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.33 -47.45 62.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.9 mt-30 -57.26 -66.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.452 ' CE2' ' HB1' ' A' ' 49' ' ' ALA . 7.8 t80 -43.37 -48.81 7.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 111.041 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.446 ' CG2' ' HB3' ' A' ' 35' ' ' ALA . 60.7 t -60.57 -35.41 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.287 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.9 mt -74.22 -45.14 50.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -53.85 -47.22 71.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -90.35 -76.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.56 41.13 0.47 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.522 1.139 . . . . 0.0 110.962 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.2 m -110.98 -174.16 2.41 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.55 136.11 54.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.404 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -58.71 -41.27 85.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.95 -52.22 61.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 15.8 mm100 -39.35 -54.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.446 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -40.63 -65.31 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.5 tttt -39.99 -66.53 0.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.316 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.03 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -39.81 -64.82 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.313 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.5 mt -44.48 -66.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.9 OUTLIER -45.57 -59.34 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.329 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 -20.76 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.47 27.85 8.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.37 23.53 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.628 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.401 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 71.8 m95 69.13 28.33 5.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.43 ' HA ' ' NE2' ' A' ' 45' ' ' GLN . 14.2 mm-40 -88.98 75.11 8.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.427 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.9 OUTLIER -34.36 -63.54 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 111.046 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -41.65 -65.67 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.7 m -55.65 -55.83 27.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.452 ' HB1' ' CE2' ' A' ' 24' ' ' PHE . . . -43.89 -60.33 1.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.514 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 9.1 tp -55.68 -61.31 2.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.15 -48.4 4.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 110.01 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 55' ' ' GLN . 20.8 m -66.71 -68.06 0.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 17.3 t80 -38.19 -45.99 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.514 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 0.8 OUTLIER -60.22 -44.15 95.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.147 . . . . 0.0 110.99 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 52' ' ' THR . 7.3 mt-30 -79.1 58.85 2.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -135.53 37.75 2.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.34 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 10.1 t -105.43 59.25 0.67 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.428 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -41.21 116.32 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 7.7 pt -97.65 155.01 37.7 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 154.53 42.56 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.4 m-20 62.3 128.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.345 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 18.6 t -176.38 139.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.011 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -119.72 161.11 21.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.613 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 25.0 p-80 -161.83 126.77 3.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.601 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 10.1 m170 -57.37 135.16 56.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.555 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.613 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 75.4 m -59.87 167.22 2.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.0 t -127.22 159.81 33.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -138.08 66.12 0.54 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.99 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.0 t -70.95 125.5 27.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 0.738 . . . . 0.0 110.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.4 t -172.93 -58.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.007 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 174.17 74.9 0.05 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -152.54 166.82 30.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.57 0.806 . . . . 0.0 110.977 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 64.26 166.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 110.001 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.2 p -45.12 159.76 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -61.33 168.36 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 9.9 ptt? -78.9 55.81 1.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 111.021 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -78.7 -56.18 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.4 mp0 -56.4 -58.16 9.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 110.297 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.3 mp -40.38 -62.08 0.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.435 1.084 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.427 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.22 -57.57 1.69 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.536 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -47.93 -67.49 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 109.593 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.93 -51.86 5.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.7 t -55.07 -49.61 70.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.427 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -52.5 -65.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 111.01 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.485 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 23.9 mt -40.24 -66.71 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -40.52 -56.54 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 4.4 mt-30 -48.77 -69.4 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.485 ' CE2' HD13 ' A' ' 50' ' ' LEU . 5.7 t80 -44.09 -29.64 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.485 ' CG2' ' O ' ' A' ' 21' ' ' ILE . 18.9 t -79.07 -41.45 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.8 mt -71.76 -34.66 69.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.37 -51.25 46.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.555 ' HB2' ' CE2' ' A' ' 53' ' ' PHE . . . -79.32 -71.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 115.8 34.55 1.38 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 1.3 m -111.21 177.4 4.67 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -49.65 153.23 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -76.01 -49.17 18.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -50.37 -28.6 8.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.403 ' NE2' HD13 ' A' ' 38' ' ' LEU . 0.6 OUTLIER -65.57 -53.42 42.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.262 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -39.96 -60.39 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 20.7 tttt -43.55 -65.48 0.49 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -46.92 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.403 HD13 ' NE2' ' A' ' 34' ' ' GLN . 6.2 mp -42.73 -67.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.4 mt -41.15 -67.09 0.27 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -45.86 -59.12 2.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.38 -21.62 3.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.483 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -106.6 31.15 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.356 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.43 ' N ' ' O ' ' A' ' 40' ' ' GLN . 45.5 m80 50.94 22.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.421 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 69.87 34.02 2.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 0.0 108.019 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.483 ' N ' ' O ' ' A' ' 42' ' ' ALA . 13.2 mt-30 -94.45 75.15 3.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.428 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.5 OUTLIER -34.41 -63.39 0.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -40.5 -69.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.2 m -55.01 -57.24 12.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -42.11 -57.82 2.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.485 HD13 ' CE2' ' A' ' 24' ' ' PHE . 10.6 tp -57.96 -49.08 78.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.3 m -52.81 -44.37 66.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.127 . . . . 0.0 110.023 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.7 m -66.45 -67.83 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.379 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.555 ' CE2' ' HB2' ' A' ' 28' ' ' ALA . 21.6 t80 -37.59 -50.19 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.448 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.5 m-85 -58.09 -47.98 81.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 23.4 mt-30 -63.84 -99.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 38.36 38.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 7.4 t -66.88 76.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.365 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 36.9 m-20 61.29 117.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.9 pt -92.9 154.86 41.9 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 90.53 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 111.026 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -84.48 171.58 12.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -155.28 156.52 35.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 5.3 t-160 -88.1 87.19 7.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 23.9 t60 -139.15 165.14 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -151.51 160.43 43.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 0.0 109.567 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 93.0 m-70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.574 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.3 t -178.2 -58.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 0.734 . . . . 0.0 110.031 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.7 m 59.7 167.04 0.07 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.34 -94.37 0.29 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.9 p -174.85 126.9 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 0.764 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.6 t -178.64 165.47 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.034 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.91 -128.31 6.34 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.111 . . . . 0.0 111.044 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -28.61 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.775 . . . . 0.0 111.021 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 7.6 t 61.81 136.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.996 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.1 p -60.82 140.05 19.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.354 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -41.4 148.76 0.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.476 ' CB ' ' HB2' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -143.69 145.44 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.042 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 68.7 m-20 -46.65 -53.7 11.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -66.83 -26.54 66.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.583 1.177 . . . . 0.0 110.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.476 ' HB2' ' CB ' ' A' ' 12' ' ' MET . 1.0 OUTLIER -60.17 -57.96 10.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 2.5 tmt_? -43.15 -53.68 4.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.261 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.572 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -49.51 -66.71 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.596 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -45.08 -58.46 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.6 t -46.41 -53.41 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.4 mtp -49.72 -67.18 0.28 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 111.044 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.499 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 44.3 mt -40.16 -49.94 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -55.6 -50.78 69.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.454 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -55.75 -61.9 2.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 110.281 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.573 ' CZ ' HD13 ' A' ' 50' ' ' LEU . 15.8 t80 -44.68 -50.88 9.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.47 ' CG2' ' HB1' ' A' ' 35' ' ' ALA . 58.8 t -60.87 -30.01 46.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -77.43 -55.71 5.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -51.54 -51.41 55.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.236 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.566 ' HB3' ' CE2' ' A' ' 53' ' ' PHE . . . -75.44 -70.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.23 25.33 4.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.562 1.164 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . 0.463 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 2.3 m -100.17 -172.72 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 162.36 3.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.444 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -78.79 -56.59 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -44.59 -46.1 9.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 45.2 mm-40 -44.9 -55.84 5.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.131 . . . . 0.0 110.287 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.47 ' HB1' ' CG2' ' A' ' 25' ' ' VAL . . . -40.41 -61.31 0.93 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.6 ttpp -40.22 -61.58 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.6 OUTLIER -55.89 -66.91 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' GLN . 5.7 mp -39.96 -61.46 0.86 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.7 mt -47.08 -66.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.91 -57.46 4.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.54 -21.46 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.25 27.14 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.79 24.37 4.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.593 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.404 ' HZ3' ' CD2' ' A' ' 17' ' ' HIS . 70.5 m95 68.86 26.63 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.441 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.7 mm-40 -88.7 73.5 8.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.49 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 1.2 t80 -34.34 -63.26 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.416 1.072 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.39 -62.89 0.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.6 m -58.67 -60.84 3.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.561 ' HB3' ' CE1' ' A' ' 24' ' ' PHE . . . -40.64 -55.17 2.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.573 HD13 ' CZ ' ' A' ' 24' ' ' PHE . 4.4 tp -54.14 -57.27 11.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' SER . . . . . 0.442 ' O ' ' CG ' ' A' ' 55' ' ' GLN . 1.2 m -49.04 -48.85 43.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.992 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.402 ' O ' ' N ' ' A' ' 56' ' ' GLU . 11.9 m -62.65 -65.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.402 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 28' ' ' ALA . 9.6 t80 -38.93 -58.3 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -59.38 -45.57 91.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.442 ' CG ' ' O ' ' A' ' 51' ' ' SER . 3.5 mm100 -64.94 -17.51 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.402 ' N ' ' O ' ' A' ' 52' ' ' THR . 6.2 mm-40 -99.86 37.48 1.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 10.2 t -175.16 140.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.392 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER 45.39 91.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pt -85.36 113.97 53.64 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -41.75 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.443 1.76 . . . . 0.0 110.966 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 34.7 m120 -114.73 146.53 40.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -47.73 -59.27 3.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 10.9 t-80 -162.98 120.83 1.98 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.609 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 57.7 t-80 -138.32 117.07 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.591 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 -86.35 103.16 14.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.627 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.135 . . . . 0.0 109.563 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.063 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 41.2 t -173.73 103.65 0.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.574 0.809 . . . . 0.0 109.983 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.4 m -89.92 165.45 14.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -174.61 178.55 46.36 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.025 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.2 m 62.61 84.84 0.14 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 0.0 109.995 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -171.15 130.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.023 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -53.32 -88.26 0.01 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.7 tpp -64.97 108.18 1.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 8.1 t -158.82 -57.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.986 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.2 p -40.59 145.81 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.1 p30 -172.06 164.35 6.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 12.1 mtt 58.2 73.78 0.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 111.024 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -75.49 -57.63 3.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -58.45 -54.96 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.11 -62.16 0.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.43 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.21 -59.01 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.562 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -44.26 -68.15 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.636 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.409 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 5.1 tt0 -40.87 -56.61 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 85.2 t -50.17 -55.23 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.43 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.4 mtp -46.72 -66.54 0.39 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.482 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 28.4 mt -40.11 -64.2 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.7 OUTLIER -39.69 -59.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -48.1 -59.61 3.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.467 ' CE2' ' HB1' ' A' ' 49' ' ' ALA . 8.0 t80 -45.8 -36.48 5.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.984 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.472 ' CG1' ' O ' ' A' ' 30' ' ' CYS . 2.5 t -70.06 -41.21 79.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.3 mt -71.58 -46.76 58.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.326 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.71 -54.4 15.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.565 ' HB3' ' CE1' ' A' ' 53' ' ' PHE . . . -86.25 -76.38 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 123.83 39.98 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.548 1.155 . . . . 0.0 111.003 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . 0.472 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 0.8 OUTLIER -115.92 -177.45 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.36 158.32 2.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.08 -45.61 16.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.59 -41.07 6.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 63.1 mm-40 -58.43 -51.33 70.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.449 ' HB2' ' CG2' ' A' ' 21' ' ' ILE . . . -40.54 -66.16 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.118 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 5.6 ttpp -41.98 -70.41 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.256 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -45.26 -67.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 110.289 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.406 ' CD2' ' HB2' ' A' ' 53' ' ' PHE . 6.8 mp -40.48 -66.74 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.3 mt -45.65 -66.8 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.493 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.3 tt0 -42.96 -63.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -50.86 -25.24 4.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.342 179.923 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -100.53 31.82 3.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.469 ' N ' ' O ' ' A' ' 40' ' ' GLN . 6.1 m-70 50.11 22.36 0.92 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.493 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.6 m95 69.22 37.0 2.2 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.57 73.83 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.442 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.6 OUTLIER -34.22 -59.25 0.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -45.4 -68.23 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.6 m -55.8 -61.99 2.0 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.467 ' HB1' ' CE2' ' A' ' 24' ' ' PHE . . . -40.89 -54.78 2.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.459 HD12 ' CZ ' ' A' ' 24' ' ' PHE . 13.2 tp -57.9 -51.13 70.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.93 -53.88 17.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 29.1 m -57.58 -67.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.565 ' CE1' ' HB3' ' A' ' 28' ' ' ALA . 1.1 t80 -37.58 -37.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -74.18 -47.35 36.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' THR . 6.2 mt-30 -51.0 -21.6 1.87 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.286 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -58.13 -63.46 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.269 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 13.9 t 38.8 41.73 0.55 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.408 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -54.08 98.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -81.35 156.72 71.15 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.28 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 163.17 35.91 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 9.0 t30 -97.66 90.95 5.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 20.5 t -158.34 -57.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 15.7 t-160 -79.34 -63.86 1.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.575 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.499 ' CG ' ' O ' ' A' ' 64' ' ' HIS . 1.1 t60 52.76 79.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.618 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 3.5 t-80 -137.64 146.24 43.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.598 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.0 p-80 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.644 179.972 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 55.03 81.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 0.791 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 62.6 p -66.34 160.08 25.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.975 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -146.88 61.87 0.46 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.525 1.141 . . . . 0.0 111.006 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 71.4 p -137.54 118.16 13.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 0.715 . . . . 0.0 109.972 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.57 133.09 53.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.977 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 115.61 -146.75 18.88 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 1.6 mmm 45.17 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 0.8 . . . . 0.0 111.016 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.4 -58.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 35.1 m -117.57 146.77 21.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 95.3 m-20 59.46 163.81 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 4.0 tmm? -144.94 -56.3 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 83.3 m-20 -42.77 -56.25 3.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 -50.29 -59.48 3.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tp -42.75 -65.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.56 -57.09 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.59 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -47.98 -63.89 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.588 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -50.26 -52.54 35.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.6 t -49.96 -49.67 20.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.1 mtp -53.19 -59.65 4.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.444 1.09 . . . . 0.0 111.007 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.439 ' CD1' ' NE2' ' A' ' 17' ' ' HIS . 63.2 mt -44.62 -58.27 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -51.59 -48.57 63.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 10.0 mt-30 -56.32 -68.76 0.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 110.261 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.534 ' CE2' ' HB2' ' A' ' 49' ' ' ALA . 12.2 t80 -42.7 -43.29 3.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.467 ' CG2' ' HA ' ' A' ' 32' ' ' ALA . 97.8 t -63.42 -40.47 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.1 mt -72.26 -51.33 21.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.61 -55.08 4.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.561 ' HB3' ' CE1' ' A' ' 53' ' ' PHE . . . -86.76 -78.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.59 44.29 0.18 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . . . . . . . . . 8.1 p -106.99 -174.25 2.49 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -65.52 134.09 52.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.467 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -47.75 -61.38 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -44.21 -48.35 9.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.15 -58.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.463 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -40.24 -61.85 0.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 38.7 tttp -40.07 -59.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.9 OUTLIER -55.38 -68.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.27 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.0 mp -40.31 -65.06 0.44 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ALA . 9.5 mt -41.18 -67.15 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.8 OUTLIER -46.1 -57.93 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.71 -20.75 5.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.67 27.56 9.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.32 23.93 3.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.639 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.405 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 72.0 m95 69.09 27.95 5.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 107.982 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.434 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.6 mm-40 -89.27 73.55 8.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.289 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.434 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.6 OUTLIER -34.24 -61.22 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -41.62 -65.47 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.3 m -58.48 -56.41 22.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.534 ' HB2' ' CE2' ' A' ' 24' ' ' PHE . . . -43.19 -56.5 3.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.552 ' HG ' ' CE1' ' A' ' 54' ' ' PHE . 9.7 tp -58.84 -55.08 39.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.87 -44.41 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' GLN . 3.3 m -69.48 -68.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.388 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.561 ' CE1' ' HB3' ' A' ' 28' ' ' ALA . 3.9 t80 -38.06 -40.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.552 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 -66.22 -45.97 78.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 52' ' ' THR . 7.1 mt-30 -82.65 59.46 4.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -108.07 74.68 0.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.24 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 42.8 p -129.45 78.81 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.389 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 10.8 m-20 61.14 99.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pt -91.47 155.61 43.95 Favored Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 126.49 10.01 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 0.0 110.97 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 86.0 m-20 -63.87 142.18 58.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 33.3 t -143.32 162.77 34.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 110.019 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -136.52 160.01 40.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.59 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -136.74 151.92 49.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.642 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -129.36 -62.73 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.591 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 19.7 t-80 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.033 -0.827 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 t -177.5 132.65 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 0.759 . . . . 0.0 109.952 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.1 t -95.81 150.58 20.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.033 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.73 150.5 51.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.96 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.09 149.06 44.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 0.765 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -105.66 91.83 3.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.14 139.38 14.39 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 23.5 ttp -174.73 88.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 0.764 . . . . 0.0 111.038 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -156.68 169.09 25.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.003 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 75.6 t -47.41 111.29 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.6 t30 -151.1 166.61 30.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.8 mtp -70.49 -53.92 14.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -40.94 -58.22 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.37 -62.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -41.51 -65.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.417 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.05 -58.48 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.568 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -45.34 -65.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.0 -57.47 3.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.0 t -47.99 -53.61 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.417 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.1 mtp -49.69 -65.78 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.963 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ILE . . . . . 0.463 ' CD1' ' HE3' ' A' ' 36' ' ' LYS . 18.2 mt -40.16 -46.95 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -59.96 -56.0 27.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -50.06 -65.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.29 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.562 ' CZ ' HD11 ' A' ' 50' ' ' LEU . 18.0 t80 -42.78 -53.31 4.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.944 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.467 ' CG2' ' HB3' ' A' ' 35' ' ' ALA . 87.3 t -57.78 -34.29 47.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.3 mt -73.63 -50.79 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.265 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.19 -54.88 11.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.486 ' CB ' ' CE2' ' A' ' 53' ' ' PHE . . . -79.13 -72.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 118.27 36.97 0.89 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.466 1.104 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' CYS . . . . . 0.406 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 1.0 OUTLIER -109.43 -170.54 1.67 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.63 153.83 9.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.459 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . -76.3 -57.84 3.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.07 -43.25 6.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 71.0 mm-40 -46.32 -54.42 8.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.467 ' HB3' ' CG2' ' A' ' 25' ' ' VAL . . . -40.22 -58.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.463 ' HE3' ' CD1' ' A' ' 21' ' ' ILE . 5.9 ttmt -40.44 -70.33 0.11 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -46.56 -68.68 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.2 mp -39.88 -65.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.3 mt -46.27 -66.78 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -43.65 -64.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.333 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.01 -21.98 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -102.94 30.58 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 40' ' ' GLN . 26.4 m80 50.04 22.08 0.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' TRP . . . . . 0.405 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 68.97 37.51 2.23 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.472 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.16 75.82 4.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PHE . . . . . 0.433 ' C ' ' O ' ' A' ' 45' ' ' GLN . 7.0 t80 -35.03 -63.28 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.956 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -45.73 -67.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ALA . 16.1 m -51.02 -63.04 1.26 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.471 1.107 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . 0.428 ' HB1' ' CB ' ' A' ' 42' ' ' ALA . . . -40.34 -52.2 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.562 HD11 ' CZ ' ' A' ' 24' ' ' PHE . 7.0 tp -59.11 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 109.315 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.72 -47.0 67.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.016 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.6 m -66.32 -65.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.428 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.486 ' CE2' ' CB ' ' A' ' 28' ' ' ALA . 6.5 t80 -37.71 -46.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -69.6 -46.64 65.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -58.08 -99.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.29 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 38.53 36.39 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 2.7 t 39.11 50.86 1.9 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.448 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -77.8 92.42 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pt -97.21 154.76 38.0 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 142.32 27.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.439 1.757 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 20.5 p-10 -58.75 122.02 12.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -146.81 -59.66 0.29 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.97 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 18.2 t-80 65.28 131.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -168.29 160.69 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.633 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 3.2 m-70 -160.39 131.15 5.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.534 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 5.8 t-160 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.945 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 15' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.27 -63.61 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.483 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -41.85 -54.89 3.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.313 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.681 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -52.08 -64.58 0.77 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.643 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.407 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -43.37 -53.31 5.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.9 t -56.29 -48.67 79.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.261 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.483 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 4.3 mtp -51.72 -62.18 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.707 HG23 ' HB3' ' A' ' 35' ' ' ALA . 20.4 mt -40.12 -68.04 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -43.76 -53.59 5.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 19.9 mt-30 -50.43 -65.89 0.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.551 ' CD2' HD13 ' A' ' 50' ' ' LEU . 24.7 t80 -45.9 -35.12 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.142 . . . . 0.0 110.979 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.738 HG13 ' O ' ' A' ' 30' ' ' CYS . 99.1 t -72.64 -36.45 53.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.0 mt -75.41 -48.0 24.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.83 -46.04 74.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.832 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -73.89 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 119.61 36.75 0.82 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.738 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.3 m -111.65 -174.0 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.33 151.25 32.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.683 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -69.68 -36.0 75.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -61.4 -34.36 75.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 56.0 mm-40 -58.91 -50.31 74.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.718 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -40.92 -69.96 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -41.92 -64.57 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLN . . . . . 0.423 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 2.4 mm-40 -44.3 -55.22 5.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 42' ' ' ALA . 8.3 mp -55.53 -65.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.266 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 42' ' ' ALA . 27.9 mt -45.03 -62.69 1.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.87 -38.08 54.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.271 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 37' ' ' GLN . . . -86.55 11.4 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.404 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -140.24 27.43 2.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 53.33 20.71 2.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.4 m95 69.17 29.14 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 107.989 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.4 mm100 -87.62 73.86 9.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.271 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 45' ' ' GLN . 6.0 t80 -36.4 -63.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -41.68 -62.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 62.8 m -59.06 -60.82 3.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.421 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -41.65 -51.49 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.551 HD13 ' CD2' ' A' ' 24' ' ' PHE . 3.2 tp -60.91 -51.0 71.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.1 t -52.26 -51.68 57.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.8 m -64.23 -64.99 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 110.437 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.832 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 11.4 t80 -37.75 -53.35 1.27 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.53 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 2.9 m-85 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 110.978 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -40.56 -61.12 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.24 -55.23 2.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.571 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -50.38 -63.99 0.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.58 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -48.04 -48.8 32.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 63.2 t -56.85 -46.44 83.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.8 mtp -54.93 -57.17 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 111.026 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.881 ' O ' HG23 ' A' ' 25' ' ' VAL . 11.1 mt -45.33 -67.83 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 t30 -43.15 -50.47 6.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.1 mt-30 -50.85 -70.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.411 ' CD2' HD13 ' A' ' 50' ' ' LEU . 13.7 t80 -43.67 -34.64 1.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.0 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.881 HG23 ' O ' ' A' ' 21' ' ' ILE . 30.1 t -72.59 -41.77 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.6 mt -71.6 -39.41 70.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -60.49 -53.2 60.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.255 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.657 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.91 -76.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 125.08 40.53 0.41 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.671 ' O ' HG13 ' A' ' 25' ' ' VAL . 23.6 p -106.78 -176.07 2.97 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.94 141.2 58.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -60.46 -21.8 62.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.08 -44.58 53.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -47.88 -52.81 17.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.664 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.28 -66.79 0.28 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 35' ' ' ALA . 6.6 tttt -39.62 -67.14 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -49.89 -68.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -40.4 -66.82 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.2 mt -41.75 -66.6 0.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -46.2 -56.63 5.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -54.73 -21.79 11.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.786 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -106.01 26.58 9.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.89 24.38 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.619 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.0 m95 68.71 26.69 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 108.04 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.7 mm100 -89.55 73.71 7.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.44 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.15 -57.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -44.14 -69.06 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 14.8 m -58.19 -57.99 10.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.431 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.786 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -52.94 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.442 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.9 tp -62.2 -51.19 68.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -47.44 -46.02 26.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.6 m -65.42 -68.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.657 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 10.0 t80 -38.02 -40.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.442 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LEU . 2.2 mt-10 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.6 -58.53 1.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.451 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -43.45 -58.07 2.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.717 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.67 -63.77 0.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.599 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -44.65 -55.95 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.9 t -51.76 -51.2 28.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.451 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 5.9 mtp -50.08 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.829 HG23 ' HB3' ' A' ' 35' ' ' ALA . 22.5 mt -40.12 -56.13 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -51.72 -54.47 28.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -49.8 -67.44 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.226 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -42.33 -50.12 5.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.807 HG13 ' O ' ' A' ' 30' ' ' CYS . 90.5 t -57.94 -37.67 62.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.8 mt -73.36 -52.89 12.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.8 -58.53 2.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.714 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -77.73 -70.65 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 119.29 39.23 0.69 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.103 . . . . 0.0 111.035 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.807 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.0 OUTLIER -110.49 -172.73 2.09 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.258 -1.015 . . . . 0.0 108.258 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.56 164.95 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.68 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -84.4 -56.42 3.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -47.04 -42.04 17.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 84.1 mm-40 -46.62 -55.22 8.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.829 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.26 -59.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -41.69 -70.15 0.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -45.07 -68.8 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.549 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.5 mp -40.67 -63.44 0.65 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.469 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.1 mt -48.84 -66.37 0.41 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.454 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.3 -64.15 0.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.33 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.91 -23.37 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -99.1 27.28 5.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.148 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' GLN . 1.5 m170 52.49 20.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.589 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.434 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 70.8 m95 69.48 32.66 3.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 108.058 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 46' ' ' PHE . 13.9 mt-30 -92.7 74.82 5.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.47 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.99 -60.95 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.961 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -41.83 -66.4 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.0 m -58.72 -58.22 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.402 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.22 -54.24 2.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.47 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.1 tp -61.4 -52.6 63.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.55 -46.16 48.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 34.3 m -66.22 -66.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.714 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 2.7 t80 -37.92 -47.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.981 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -59.87 4.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -39.4 -57.01 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -40.47 -66.7 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.585 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -43.61 -56.14 3.89 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.331 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.499 HG12 ' OE1' ' A' ' 23' ' ' GLN . 76.4 t -50.37 -52.95 13.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.21 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.81 HG23 ' HB3' ' A' ' 35' ' ' ALA . 35.2 mt -40.3 -55.92 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -50.11 -50.83 47.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.499 ' OE1' HG12 ' A' ' 19' ' ' VAL . 0.0 OUTLIER -54.96 -63.49 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -44.85 -50.23 10.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.852 HG13 ' O ' ' A' ' 30' ' ' CYS . 65.7 t -59.51 -31.1 45.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -78.7 -58.73 3.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.87 -51.29 41.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.35 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.456 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -73.79 -66.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 108.38 29.27 4.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.852 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.8 m -106.34 -174.1 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.2 163.08 1.73 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.73 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -78.57 -45.24 22.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -55.32 -43.64 75.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 13.7 mm100 -46.09 -54.93 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.81 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -41.94 -63.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 15.6 ttpt -40.15 -66.78 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -49.23 -68.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -40.56 -66.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.7 mt -42.43 -66.54 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -46.18 -57.72 4.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 -179.932 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.07 -21.14 4.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.122 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.592 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.48 28.3 8.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.449 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.69 24.41 4.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.53 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.1 m95 68.86 26.75 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 108.021 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.4 mm100 -88.93 74.46 8.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.477 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.57 -58.42 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 111.002 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -45.22 -56.39 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.1 m -66.35 -57.12 8.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.592 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.89 -52.18 7.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.335 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.477 HD22 ' HE1' ' A' ' 46' ' ' PHE . 7.4 tp -62.93 -60.12 3.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.5 t -44.56 -45.1 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 2.9 m -66.47 -68.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.456 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 14.4 t80 -37.61 -49.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.403 ' CD2' ' HG ' ' A' ' 50' ' ' LEU . 3.7 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.957 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.04 -61.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.402 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.89 -59.01 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 110.287 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.735 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -43.97 -69.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.627 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.412 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 7.1 tt0 -40.75 -54.46 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 76.2 t -50.86 -54.86 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.402 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 5.2 mtp -47.98 -65.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.813 HG23 ' HB3' ' A' ' 35' ' ' ALA . 34.2 mt -42.35 -60.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -47.36 -46.18 25.47 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 6.0 mt-30 -61.56 -66.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.317 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.41 ' HA ' ' CZ ' ' A' ' 46' ' ' PHE . 17.3 t80 -41.92 -47.07 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.787 HG21 ' HA ' ' A' ' 32' ' ' ALA . 72.4 t -59.19 -40.79 81.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.0 mt -72.27 -51.2 21.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -44.46 -56.74 4.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.693 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -78.43 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 131.18 43.29 0.18 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.744 ' O ' HG13 ' A' ' 25' ' ' VAL . 25.5 p -106.19 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.97 134.06 49.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.787 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -47.21 -39.94 15.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 34' ' ' GLN . 0.7 OUTLIER -58.72 -56.27 24.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' ASP . 68.4 mm-40 -38.88 -53.08 1.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.813 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.36 -65.3 0.42 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 35' ' ' ALA . 19.1 tttt -40.04 -63.83 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -51.22 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.459 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.4 mp -40.43 -62.51 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.481 HD12 HG12 ' A' ' 21' ' ' ILE . 9.9 mt -46.4 -66.82 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.0 OUTLIER -45.38 -60.52 2.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.99 -20.59 6.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.662 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -105.08 25.89 9.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.8 OUTLIER 53.3 22.61 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.59 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.402 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.7 m95 69.52 28.9 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 107.975 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.428 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.1 mm100 -89.46 74.23 7.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.341 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.463 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.67 -58.74 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.424 1.077 . . . . 0.0 111.006 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -44.37 -68.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 49' ' ' ALA . 21.3 m -55.77 -60.98 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.662 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.57 -55.26 2.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.463 HD22 ' HE1' ' A' ' 46' ' ' PHE . 9.9 tp -59.65 -47.09 87.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.0 t -54.73 -52.82 61.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 109.968 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 25.1 m -59.64 -65.05 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.375 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.693 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 3.8 t80 -37.53 -40.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.991 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 111.011 -179.993 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' ARG . 1.2 mp -42.21 -61.86 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.412 ' NE ' ' HG3' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.76 -58.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.308 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.722 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.2 OUTLIER -46.06 -69.96 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.577 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -40.16 -59.75 1.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 96.2 t -49.87 -55.05 5.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG3' ' NE ' ' A' ' 16' ' ' ARG . 6.1 mtp -45.81 -66.59 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.118 . . . . 0.0 111.028 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.954 ' O ' HG23 ' A' ' 25' ' ' VAL . 20.9 mt -40.07 -63.77 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -47.54 -52.21 18.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 9.5 mt-30 -48.48 -71.02 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.44 ' CD2' HD13 ' A' ' 50' ' ' LEU . 5.4 t80 -42.36 -39.07 2.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.954 HG23 ' O ' ' A' ' 21' ' ' ILE . 39.4 t -67.85 -42.67 86.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.317 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.1 mt -71.28 -33.6 69.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.07 67.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.626 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -89.41 -78.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 128.2 42.21 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.667 ' O ' HG13 ' A' ' 25' ' ' VAL . 31.6 p -109.34 179.73 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.332 -0.988 . . . . 0.0 108.332 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.31 136.43 57.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.44 -27.98 58.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.5 -44.68 77.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 35' ' ' ALA . 65.2 mt-30 -48.35 -54.3 14.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 0.0 110.344 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.724 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.23 -66.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 14.1 ttpp -40.09 -65.76 0.37 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.66 -68.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.349 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -40.19 -67.25 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.4 mt -41.08 -66.66 0.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.345 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER -46.19 -57.88 4.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 110.318 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.41 -21.02 5.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.513 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.07 27.94 8.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.75 24.08 4.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.635 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.4 m95 68.88 26.85 5.77 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -88.54 75.45 8.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.427 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.3 OUTLIER -34.22 -63.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLU . . . . . 0.412 ' OE1' ' HA ' ' A' ' 47' ' ' GLU . 2.1 mm-40 -40.05 -65.75 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.9 m -58.87 -57.14 14.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.341 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.513 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -42.16 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.569 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.7 tp -59.76 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -43.28 -41.61 4.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.984 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 2.9 m -68.62 -66.79 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.626 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.9 t80 -43.52 -46.27 6.89 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.4 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.957 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.63 -66.94 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -38.94 -57.88 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.736 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -48.99 -67.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -43.0 -57.78 2.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.5 t -47.31 -54.03 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.6 mtp -49.41 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.796 HG23 ' HB3' ' A' ' 35' ' ' ALA . 29.1 mt -42.39 -61.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.5 t30 -46.8 -48.63 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.5 mt-30 -56.09 -66.5 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.455 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 8.3 t80 -43.81 -47.83 8.15 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.741 HG13 ' O ' ' A' ' 30' ' ' CYS . 64.5 t -59.57 -38.44 75.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.9 mt -72.87 -44.87 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -52.64 -52.56 55.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.501 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -85.23 -73.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 120.41 42.42 0.5 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.512 1.132 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.741 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.1 m -112.3 -176.72 2.99 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.439 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -57.71 134.59 56.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.741 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -54.36 -40.13 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 34' ' ' GLN . 1.0 OUTLIER -53.48 -54.56 35.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.439 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 81.4 mm-40 -38.79 -54.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.796 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.67 -65.64 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.7 ttmt -39.99 -65.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -51.56 -68.46 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.434 HD23 ' HB2' ' A' ' 53' ' ' PHE . 5.8 mp -39.75 -64.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.468 HD12 HG12 ' A' ' 21' ' ' ILE . 12.6 mt -44.64 -66.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.3 OUTLIER -45.66 -58.74 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.68 -21.04 6.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.42 27.18 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.479 ' N ' ' ND1' ' A' ' 43' ' ' HIS . 0.0 OUTLIER 53.66 24.24 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.589 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.3 m95 68.6 27.07 6.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 108.042 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -88.37 75.1 8.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.442 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.36 -63.16 0.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.978 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -42.05 -66.57 0.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.8 m -54.46 -52.73 60.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.455 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -47.02 -62.76 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.467 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 10.2 tp -53.69 -55.54 25.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -47.7 -45.15 28.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.001 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 m -71.38 -66.3 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.393 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.501 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 7.8 t80 -37.44 -36.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 111.034 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.467 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.3 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.033 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' ARG . 2.3 tp -40.94 -66.0 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.06 -55.98 1.5 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.698 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.85 -68.82 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.658 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.405 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 3.1 tt0 -41.54 -55.11 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.155 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -49.59 -55.95 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.9 mtp -46.87 -66.47 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 111.026 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.797 HG23 ' HB3' ' A' ' 35' ' ' ALA . 42.2 mt -41.17 -64.32 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.1 t30 -42.04 -46.33 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.456 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -61.07 -67.14 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.356 179.945 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -42.12 -45.33 3.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.025 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.667 HG13 ' O ' ' A' ' 30' ' ' CYS . 85.3 t -61.21 -40.79 87.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.5 mt -72.09 -47.34 52.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.337 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.56 -52.03 32.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.612 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -87.78 -77.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 125.79 40.76 0.37 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.981 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.667 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.8 m -108.87 177.56 4.73 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.577 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.0 128.63 36.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.65 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -43.29 -40.59 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -53.72 -52.15 61.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.577 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 64.7 mm-40 -40.17 -55.82 2.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.797 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.57 -67.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.415 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.5 ttpp -39.61 -69.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -46.83 -69.12 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.3 mp -39.89 -66.42 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.7 mt -44.12 -66.32 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.264 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.0 OUTLIER -44.68 -59.89 2.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.94 -23.26 6.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.507 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -103.35 27.84 6.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.456 ' ND1' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER 53.6 24.04 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.64 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 72.0 m95 68.8 27.65 5.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 108.001 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.424 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.2 mm100 -89.05 74.65 8.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.424 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.75 -63.43 0.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.8 mt-10 -40.48 -68.49 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.34 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 54.9 m -55.28 -57.78 10.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.386 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.507 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -42.32 -57.95 2.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.527 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 7.7 tp -58.52 -54.86 42.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.24 -47.35 18.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.6 m -67.66 -67.13 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.394 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.612 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 6.5 t80 -37.72 -45.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.527 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.4 m-85 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 111.048 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ARG . 0.9 OUTLIER -47.26 -67.23 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.04 -58.83 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.689 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -43.86 -65.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.572 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -44.81 -56.15 4.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.8 t -49.07 -52.84 9.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 21' ' ' ILE . 4.9 mtp -49.76 -67.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.863 HG23 ' HB3' ' A' ' 35' ' ' ALA . 40.4 mt -40.2 -55.64 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.3 t-20 -49.0 -52.05 27.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.4 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.4 mt-30 -56.67 -60.14 3.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.253 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.452 ' HA ' ' CZ ' ' A' ' 46' ' ' PHE . 7.9 t80 -46.99 -48.27 21.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 111.027 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.878 HG13 ' O ' ' A' ' 30' ' ' CYS . 99.1 t -61.99 -29.96 47.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.436 HD23 ' HA ' ' A' ' 26' ' ' LEU . 12.7 mt -78.85 -59.54 2.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.1 -49.75 30.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.593 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -75.41 -65.17 0.92 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 105.93 31.36 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.878 ' O ' HG13 ' A' ' 25' ' ' VAL . 13.9 m -110.28 -175.96 2.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -51.87 164.61 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.729 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -82.18 -58.53 2.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -44.47 -43.77 8.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 79.2 mm-40 -46.32 -55.23 7.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.863 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.4 -61.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 8.2 tttt -40.2 -62.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -52.62 -68.79 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.448 HD23 ' HB2' ' A' ' 53' ' ' PHE . 5.9 mp -40.41 -61.33 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.489 HD12 HG12 ' A' ' 21' ' ' ILE . 11.3 mt -46.73 -66.77 0.35 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.2 tt0 -46.22 -57.39 4.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.61 -21.23 6.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.657 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -107.25 27.41 9.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.62 24.34 4.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 109.552 179.955 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.3 m95 68.93 26.96 5.66 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.94 -1.134 . . . . 0.0 107.94 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -88.56 74.23 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.456 ' HE1' HD22 ' A' ' 50' ' ' LEU . 1.0 OUTLIER -34.81 -63.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.998 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.0 mm-40 -42.48 -65.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 9.9 m -55.78 -60.78 2.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.402 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.657 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -56.89 2.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.569 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 6.5 tp -51.8 -58.63 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.8 m -49.38 -46.07 46.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 m -63.95 -59.38 4.57 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 110.424 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.593 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 8.0 t80 -47.45 -39.14 15.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 111.014 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.86 -65.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.61 -56.5 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.364 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.688 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -46.99 -67.76 0.25 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.629 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -45.03 -48.18 11.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.34 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 51.8 t -56.79 -47.1 83.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.2 mtp -55.96 -65.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 111.025 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.872 HG23 ' HB3' ' A' ' 35' ' ' ALA . 44.4 mt -40.66 -63.73 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -44.02 -49.15 8.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.421 ' O ' ' N ' ' A' ' 26' ' ' LEU . 21.6 mt-30 -56.98 -65.42 0.62 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 110.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.523 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 25.5 t80 -46.16 -39.48 9.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.965 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.689 HG21 ' HA ' ' A' ' 32' ' ' ALA . 85.0 t -67.7 -36.39 75.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.8 mt -75.77 -55.07 5.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -46.97 -43.76 19.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.521 ' HB1' ' HE2' ' A' ' 53' ' ' PHE . . . -90.8 -78.6 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 124.99 40.35 0.42 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.148 . . . . 0.0 110.979 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.579 ' O ' HG13 ' A' ' 25' ' ' VAL . 17.8 p -106.62 -169.48 1.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.61 136.26 51.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.37 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.689 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -50.83 -47.42 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 13.6 t0 -55.48 -49.05 73.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.5 tp60 -40.23 -59.55 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.241 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.872 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.62 -59.53 1.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -40.65 -61.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.54 -66.58 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.401 HD21 ' CD1' ' A' ' 53' ' ' PHE . 5.2 mp -40.44 -62.63 0.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.543 HD12 HG12 ' A' ' 21' ' ' ILE . 12.1 mt -45.03 -66.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.21 -57.63 4.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.85 -20.84 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.4 26.55 10.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.407 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 0.4 OUTLIER 53.95 23.67 4.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.565 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.6 m95 69.37 26.69 5.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.021 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.419 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -88.21 74.62 8.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.419 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.19 -63.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -42.2 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 18.9 m -51.88 -53.44 40.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.379 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.8 -58.27 3.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.523 HD12 ' CZ ' ' A' ' 24' ' ' PHE . 3.7 tp -54.85 -52.11 63.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.5 m -51.11 -49.45 60.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.2 m -65.76 -67.03 0.47 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.165 . . . . 0.0 110.415 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.521 ' HE2' ' HB1' ' A' ' 28' ' ' ALA . 17.7 t80 -37.95 -37.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.421 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 4.7 m-85 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 111.011 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.1 tp -40.77 -61.97 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.94 -60.67 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.571 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -41.17 -66.17 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.603 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -45.69 -51.22 12.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 82.0 t -53.22 -51.15 42.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.3 mtp -51.51 -63.88 0.99 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.893 HG23 ' HB3' ' A' ' 35' ' ' ALA . 19.1 mt -40.24 -68.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 21' ' ' ILE . 2.2 t-20 -39.4 -51.0 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.1 mt-30 -54.51 -65.6 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.469 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 20.0 t80 -45.94 -41.09 11.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.917 HG13 ' O ' ' A' ' 30' ' ' CYS . 45.1 t -66.28 -33.8 65.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.2 mt -78.49 -52.16 8.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -58.75 -57.01 14.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 24' ' ' PHE . . . -67.42 -69.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.48 25.64 3.96 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.917 ' O ' HG13 ' A' ' 25' ' ' VAL . 25.4 p -101.66 -175.94 3.0 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.807 ' HB3' ' CG ' ' A' ' 34' ' ' GLN . . . -57.68 164.88 1.86 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.723 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -75.34 -64.82 0.98 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -50.03 -32.87 16.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.807 ' CG ' ' HB3' ' A' ' 31' ' ' ALA . 44.0 mm-40 -57.1 -40.21 76.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.893 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -59.66 -28.24 67.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.0 tttm -70.93 -71.33 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLN . . . . . 0.414 ' NE2' ' OE1' ' A' ' 34' ' ' GLN . 8.8 pt20 -42.14 -55.98 3.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.441 HD12 ' HA ' ' A' ' 38' ' ' LEU . 3.2 tp -50.43 -66.39 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 42' ' ' ALA . 21.5 mt -42.03 -66.15 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -41.23 -59.85 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.87 -34.11 39.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -92.43 25.55 2.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.77 23.61 3.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.462 1.101 . . . . 0.0 109.622 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 69.8 m95 68.87 27.22 5.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.042 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -87.99 73.25 9.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.634 ' HE1' HD22 ' A' ' 50' ' ' LEU . 2.0 t80 -36.34 -59.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -44.14 -61.05 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 2.3 m -59.98 -55.38 34.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -46.51 -58.45 3.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.634 HD22 ' HE1' ' A' ' 46' ' ' PHE . 6.3 tp -58.96 -56.88 16.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 10.7 t -44.73 -50.01 10.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 21.9 m -68.16 -66.15 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.423 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 35.6 t80 -37.6 -36.64 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.526 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 3.1 m-85 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.987 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.1 -65.29 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.65 -55.04 4.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.555 ' HB3' ' CZ3' ' A' ' 44' ' ' TRP . 6.4 m-70 -44.42 -65.22 0.54 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.586 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.14 -60.21 2.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.2 t -41.74 -61.42 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.86 -55.82 6.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.972 HG23 ' HB3' ' A' ' 35' ' ' ALA . 88.0 mt -44.25 -61.07 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -50.9 -53.24 34.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' LEU . 11.2 mt-30 -48.77 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.409 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 6.9 t80 -42.66 -49.67 5.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 21' ' ' ILE . 60.5 t -57.82 -38.56 66.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.6 mt -73.09 -43.4 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -56.02 -49.53 73.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -88.7 -77.94 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 126.02 41.13 0.35 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.572 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -107.25 -168.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.88 136.66 57.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.674 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -53.85 -60.53 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 24.7 m-20 -43.1 -49.55 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.0 OUTLIER -38.73 -59.92 0.89 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 110.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.972 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.72 -56.97 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -42.01 -61.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -54.97 -68.77 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.509 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.1 mp -40.15 -62.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . 10.1 mt -43.99 -66.18 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.61 -55.62 7.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.47 -21.91 7.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.502 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.96 27.66 9.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.412 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 11.3 m80 53.55 23.29 3.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.649 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.555 ' CZ3' ' HB3' ' A' ' 17' ' ' HIS . 65.4 m95 71.14 28.5 3.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . 9.3 mm100 -90.81 82.18 5.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.521 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.9 OUTLIER -36.81 -62.21 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.939 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -42.19 -69.37 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 15.5 m -53.18 -56.92 12.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.502 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -44.25 -60.23 2.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.521 HD22 ' HE1' ' A' ' 46' ' ' PHE . 6.8 tp -57.91 -61.64 2.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.32 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.6 m -41.22 -42.79 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.035 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.1 m -71.13 -68.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.43 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.509 ' HB2' HD23 ' A' ' 38' ' ' LEU . 13.6 t80 -37.65 -41.19 0.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 111.013 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.443 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.47 -61.97 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.07 -57.68 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -44.35 -65.18 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.641 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -57.04 4.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.5 t -49.84 -51.22 16.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -50.93 -67.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.916 ' O ' HG23 ' A' ' 25' ' ' VAL . 34.7 mt -40.14 -66.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.9 OUTLIER -40.03 -57.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -49.13 -60.47 2.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 9.1 t80 -45.91 -33.37 3.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.916 HG23 ' O ' ' A' ' 21' ' ' ILE . 2.5 t -73.61 -41.29 55.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.4 mt -71.58 -42.78 67.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.67 -52.36 62.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.691 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.8 -76.07 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.256 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.87 40.4 0.49 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.48 1.113 . . . . 0.0 110.943 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.645 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -116.59 -176.6 3.0 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.97 160.95 1.8 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.1 -47.31 11.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -43.63 -40.1 3.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 54.6 mm-40 -59.69 -52.48 65.31 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.797 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.51 -62.68 0.74 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 21.6 tttt -45.24 -67.33 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -47.44 -66.63 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.453 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.3 mp -41.34 -67.67 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.6 mt -42.32 -66.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.484 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.5 tt0 -45.18 -59.97 2.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.276 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.33 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -105.87 32.23 4.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.453 ' N ' ' O ' ' A' ' 40' ' ' GLN . 3.2 m-70 50.61 22.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.605 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.484 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.7 m95 69.43 35.02 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.481 ' N ' ' O ' ' A' ' 42' ' ' ALA . 12.9 mt-30 -95.22 74.88 3.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.334 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.468 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.47 -57.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -45.15 -68.75 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.7 m -57.16 -55.28 36.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.467 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.98 -56.87 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.468 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.6 tp -57.77 -51.29 70.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.2 t -46.33 -54.75 8.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.987 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 4.9 m -58.52 -68.38 0.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.445 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.691 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 4.7 t80 -37.61 -42.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.982 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.46 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.944 -179.93 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.305 -0.258 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.0 tp -43.47 -63.32 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -57.66 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -46.86 -67.59 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 109.598 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -44.66 -48.94 10.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -55.56 -48.99 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.5 mtp -54.35 -66.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.809 HG23 ' HB3' ' A' ' 35' ' ' ALA . 42.5 mt -40.88 -65.56 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -41.77 -47.44 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -59.91 -66.66 0.48 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.451 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 9.1 t80 -43.2 -44.0 4.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.704 HG21 ' HA ' ' A' ' 32' ' ' ALA . 63.9 t -62.65 -39.1 83.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.343 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.6 mt -73.55 -47.27 42.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -47.99 -53.65 15.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.607 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -88.49 -79.55 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.28 42.92 0.2 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.673 ' O ' HG13 ' A' ' 25' ' ' VAL . 26.2 p -107.58 -177.66 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.505 ' HB3' ' HG3' ' A' ' 34' ' ' GLN . . . -60.23 131.01 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.704 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -50.64 -29.42 11.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.0 -47.3 68.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.505 ' HG3' ' HB3' ' A' ' 31' ' ' ALA . 63.0 mt-30 -45.99 -51.58 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.809 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.42 -65.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 35' ' ' ALA . 12.8 ttpp -40.31 -68.94 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.43 -68.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.29 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.481 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.3 mp -40.22 -62.53 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.7 mt -49.4 -66.54 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.42 -61.31 1.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.84 -24.92 10.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -100.6 27.47 5.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.55 23.57 3.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 109.614 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.7 m95 68.94 27.44 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.423 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -87.67 74.79 9.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.329 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.423 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.78 -58.98 0.49 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -44.9 -61.01 1.77 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m -61.27 -56.21 23.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.414 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.451 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -44.66 -56.49 4.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.486 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 7.2 tp -60.01 -54.08 50.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 16.6 t -48.16 -43.82 31.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.029 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 18.9 m -69.15 -67.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.433 179.941 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.607 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.5 t80 -37.47 -49.5 1.04 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.486 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 6.3 m-85 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.038 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.3 mt-10 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.1 tp -40.54 -63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -38.91 -58.6 1.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.332 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.66 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -45.28 -66.06 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.638 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -45.19 -56.55 4.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 69.7 t -47.44 -53.81 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.36 -66.27 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.834 HG23 ' HB3' ' A' ' 35' ' ' ALA . 47.6 mt -40.71 -58.02 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.33 -47.45 62.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.9 mt-30 -57.26 -66.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.453 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 7.8 t80 -43.37 -48.81 7.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 111.041 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.739 HG23 ' O ' ' A' ' 21' ' ' ILE . 60.7 t -60.57 -35.41 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.287 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.9 mt -74.22 -45.14 50.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -53.85 -47.22 71.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -90.35 -76.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.56 41.13 0.47 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.522 1.139 . . . . 0.0 110.962 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.688 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.2 m -110.98 -174.16 2.41 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.523 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.55 136.11 54.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.704 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -58.71 -41.27 85.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.95 -52.22 61.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.523 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 15.8 mm100 -39.35 -54.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.834 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.63 -65.31 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.5 tttt -39.99 -66.53 0.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.316 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.03 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.402 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.1 mp -39.81 -64.82 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.5 mt -44.48 -66.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.9 OUTLIER -45.57 -59.34 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.329 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 -20.76 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.47 27.85 8.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.37 23.53 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.628 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.401 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.8 m95 69.13 28.33 5.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.1 mm100 -88.98 75.11 8.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.511 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.9 OUTLIER -34.36 -63.54 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 111.046 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -41.65 -65.67 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.7 m -55.65 -55.83 27.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.453 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -43.89 -60.33 1.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.513 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 9.1 tp -55.68 -61.31 2.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.15 -48.4 4.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 110.01 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 20.8 m -66.71 -68.06 0.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.402 ' HB2' HD23 ' A' ' 38' ' ' LEU . 17.3 t80 -38.19 -45.99 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.03 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.513 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.147 . . . . 0.0 110.99 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.4 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.3 mp -40.38 -62.08 0.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.435 1.084 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.427 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.22 -57.57 1.69 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.719 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.93 -67.49 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 109.593 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.93 -51.86 5.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.7 t -55.07 -49.61 70.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.427 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -52.5 -65.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 111.01 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.009 ' O ' HG23 ' A' ' 25' ' ' VAL . 23.9 mt -40.24 -66.71 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -40.52 -56.54 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 4.4 mt-30 -48.77 -69.4 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -44.09 -29.64 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 1.009 HG23 ' O ' ' A' ' 21' ' ' ILE . 18.9 t -79.07 -41.45 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.8 mt -71.76 -34.66 69.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.37 -51.25 46.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -79.32 -71.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 115.8 34.55 1.38 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.638 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.3 m -111.21 177.4 4.67 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -49.65 153.23 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -76.01 -49.17 18.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -50.37 -28.6 8.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -65.57 -53.42 42.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.262 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.781 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.96 -60.39 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 20.7 tttt -43.55 -65.48 0.49 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -46.92 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -42.73 -67.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.4 mt -41.15 -67.09 0.27 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -45.86 -59.12 2.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.38 -21.62 3.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.483 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -106.6 31.15 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.356 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.43 ' N ' ' O ' ' A' ' 40' ' ' GLN . 45.5 m80 50.94 22.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.421 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 69.87 34.02 2.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 0.0 108.019 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.483 ' N ' ' O ' ' A' ' 42' ' ' ALA . 13.2 mt-30 -94.45 75.15 3.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.533 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.5 OUTLIER -34.41 -63.39 0.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -40.5 -69.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.2 m -55.01 -57.24 12.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -42.11 -57.82 2.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.533 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.6 tp -57.96 -49.08 78.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.3 m -52.81 -44.37 66.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.127 . . . . 0.0 110.023 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.7 m -66.45 -67.83 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.379 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 21.6 t80 -37.59 -50.19 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.447 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.5 m-85 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.17 -57.96 10.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 2.5 tmt_? -43.15 -53.68 4.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.261 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.674 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -49.51 -66.71 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.596 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -45.08 -58.46 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.6 t -46.41 -53.41 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.4 mtp -49.72 -67.18 0.28 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 111.044 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.935 HG23 ' HB3' ' A' ' 35' ' ' ALA . 44.3 mt -40.16 -49.94 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -55.6 -50.78 69.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -55.75 -61.9 2.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 110.281 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.499 ' CD1' HD13 ' A' ' 50' ' ' LEU . 15.8 t80 -44.68 -50.88 9.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.844 HG13 ' O ' ' A' ' 30' ' ' CYS . 58.8 t -60.87 -30.01 46.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -77.43 -55.71 5.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -51.54 -51.41 55.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.236 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.544 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -75.44 -70.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.23 25.33 4.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.562 1.164 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.844 ' O ' HG13 ' A' ' 25' ' ' VAL . 2.3 m -100.17 -172.72 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 162.36 3.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.743 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -78.79 -56.59 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -44.59 -46.1 9.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 45.2 mm-40 -44.9 -55.84 5.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.131 . . . . 0.0 110.287 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.935 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.41 -61.31 0.93 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.6 ttpp -40.22 -61.58 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.6 OUTLIER -55.89 -66.91 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' GLN . 5.7 mp -39.96 -61.46 0.86 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.513 HD12 HG12 ' A' ' 21' ' ' ILE . 11.7 mt -47.08 -66.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.91 -57.46 4.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.54 -21.46 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.64 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -107.25 27.14 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.79 24.37 4.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.593 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.5 m95 68.86 26.63 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.441 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.4 mm100 -88.7 73.5 8.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.455 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 1.2 t80 -34.34 -63.26 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.416 1.072 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.39 -62.89 0.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.6 m -58.67 -60.84 3.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.64 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.64 -55.17 2.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.499 HD13 ' CD1' ' A' ' 24' ' ' PHE . 4.4 tp -54.14 -57.27 11.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -49.04 -48.85 43.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.992 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 11.9 m -62.65 -65.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.402 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.544 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 9.6 t80 -38.93 -58.3 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.987 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.11 -62.16 0.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.43 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.21 -59.01 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.708 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -44.26 -68.15 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.636 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.409 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 5.1 tt0 -40.87 -56.61 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 85.2 t -50.17 -55.23 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.43 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.4 mtp -46.72 -66.54 0.39 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.915 ' O ' HG23 ' A' ' 25' ' ' VAL . 28.4 mt -40.11 -64.2 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.7 OUTLIER -39.69 -59.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -48.1 -59.61 3.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -45.8 -36.48 5.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.984 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.915 HG23 ' O ' ' A' ' 21' ' ' ILE . 2.5 t -70.06 -41.21 79.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.422 HD23 ' HA ' ' A' ' 26' ' ' LEU . 9.3 mt -71.58 -46.76 58.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.326 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.71 -54.4 15.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.665 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.25 -76.38 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 123.83 39.98 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.548 1.155 . . . . 0.0 111.003 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.614 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -115.92 -177.45 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.36 158.32 2.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.08 -45.61 16.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.59 -41.07 6.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 63.1 mm-40 -58.43 -51.33 70.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.762 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.54 -66.16 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.118 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 5.6 ttpp -41.98 -70.41 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.256 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -45.26 -67.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 110.289 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.514 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.8 mp -40.48 -66.74 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.3 mt -45.65 -66.8 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.493 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.3 tt0 -42.96 -63.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -50.86 -25.24 4.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.342 179.923 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.533 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -100.53 31.82 3.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.469 ' N ' ' O ' ' A' ' 40' ' ' GLN . 4.3 m80 50.11 22.36 0.92 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.493 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.6 m95 69.22 37.0 2.2 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.57 73.83 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.557 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.22 -59.25 0.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -45.4 -68.23 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.6 m -55.8 -61.99 2.0 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.533 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.89 -54.78 2.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.557 HD22 ' HE1' ' A' ' 46' ' ' PHE . 13.2 tp -57.9 -51.13 70.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.93 -53.88 17.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 29.1 m -57.58 -67.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.665 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 1.1 t80 -37.58 -37.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 111.009 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tp -42.75 -65.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.56 -57.09 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.59 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -47.98 -63.89 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.588 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -50.26 -52.54 35.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.6 t -49.96 -49.67 20.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.1 mtp -53.19 -59.65 4.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.444 1.09 . . . . 0.0 111.007 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 1.014 HG23 ' HB3' ' A' ' 35' ' ' ALA . 63.2 mt -44.62 -58.27 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -51.59 -48.57 63.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 10.0 mt-30 -56.32 -68.76 0.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 110.261 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 12.2 t80 -42.7 -43.29 3.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.789 HG21 ' HA ' ' A' ' 32' ' ' ALA . 97.8 t -63.42 -40.47 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.1 mt -72.26 -51.33 21.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.61 -55.08 4.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.714 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.76 -78.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.59 44.29 0.18 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.696 ' O ' HG13 ' A' ' 25' ' ' VAL . 8.1 p -106.99 -174.25 2.49 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.4 ' HB3' ' HB2' ' A' ' 34' ' ' GLN . . . -65.52 134.09 52.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.789 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -47.75 -61.38 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -44.21 -48.35 9.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -39.15 -58.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 1.014 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.24 -61.85 0.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 38.7 tttp -40.07 -59.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.9 OUTLIER -55.38 -68.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.27 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.47 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.0 mp -40.31 -65.06 0.44 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ALA . 9.5 mt -41.18 -67.15 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.8 OUTLIER -46.1 -57.93 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.71 -20.75 5.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.67 27.56 9.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.32 23.93 3.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.639 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.404 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 72.0 m95 69.09 27.95 5.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 107.982 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.434 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.2 mm100 -89.27 73.55 8.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.289 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.518 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.24 -61.22 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -41.62 -65.47 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.3 m -58.48 -56.41 22.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.445 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.19 -56.5 3.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.552 ' HG ' ' CE1' ' A' ' 54' ' ' PHE . 9.7 tp -58.84 -55.08 39.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.87 -44.41 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 3.3 m -69.48 -68.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.388 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.714 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.9 t80 -38.06 -40.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' PHE . . . . . 0.552 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -41.51 -65.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.417 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.05 -58.48 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.704 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -45.34 -65.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.0 -57.47 3.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.0 t -47.99 -53.61 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.417 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.1 mtp -49.69 -65.78 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.963 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ILE . . . . . 0.804 ' O ' HG23 ' A' ' 25' ' ' VAL . 18.2 mt -40.16 -46.95 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -59.96 -56.0 27.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -50.06 -65.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.29 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.431 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 18.0 t80 -42.78 -53.31 4.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.944 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.805 HG21 ' HA ' ' A' ' 32' ' ' ALA . 87.3 t -57.78 -34.29 47.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.3 mt -73.63 -50.79 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.265 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.19 -54.88 11.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.659 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -79.13 -72.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 118.27 36.97 0.89 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.466 1.104 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' CYS . . . . . 0.73 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.0 OUTLIER -109.43 -170.54 1.67 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.472 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.63 153.83 9.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.805 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -76.3 -57.84 3.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.07 -43.25 6.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' GLN . . . . . 0.472 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 71.0 mm-40 -46.32 -54.42 8.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.804 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.22 -58.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.463 ' HE3' ' CD1' ' A' ' 21' ' ' ILE . 5.9 ttmt -40.44 -70.33 0.11 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -46.56 -68.68 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.495 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.2 mp -39.88 -65.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.3 mt -46.27 -66.78 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -43.65 -64.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.333 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.01 -21.98 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -102.94 30.58 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 40' ' ' GLN . 26.4 m80 50.04 22.08 0.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' TRP . . . . . 0.405 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 68.97 37.51 2.23 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.472 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.16 75.82 4.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' PHE . . . . . 0.433 ' C ' ' O ' ' A' ' 45' ' ' GLN . 7.0 t80 -35.03 -63.28 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.956 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -45.73 -67.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ALA . 16.1 m -51.02 -63.04 1.26 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.471 1.107 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' ALA . . . . . 0.431 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -40.34 -52.2 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 7.0 tp -59.11 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.72 -47.0 67.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.016 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.6 m -66.32 -65.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.428 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' PHE . . . . . 0.659 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 6.5 t80 -37.71 -46.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 179.997 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 56.67 108.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 109.995 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 54.5 p -80.9 141.45 34.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.963 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -51.17 -101.06 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.514 1.134 . . . . 0.0 110.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.4 t -148.52 -55.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.744 . . . . 0.0 109.965 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 14.9 t 61.41 123.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.561 1.163 . . . . 0.0 110.021 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 80.42 117.33 0.34 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.537 1.148 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.72 -55.67 1.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 111.006 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 33.2 p -152.76 167.47 28.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 18.4 m -48.1 123.89 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 p30 -117.57 139.48 50.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.3 ptm -85.99 56.69 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 53.7 t0 -57.63 -59.89 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 15' ' ' LEU . 0.3 OUTLIER -59.63 -58.43 8.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.27 -63.61 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.483 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -41.85 -54.89 3.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.313 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.681 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -52.08 -64.58 0.77 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.643 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.407 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -43.37 -53.31 5.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.9 t -56.29 -48.67 79.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.261 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.483 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 4.3 mtp -51.72 -62.18 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.707 HG23 ' HB3' ' A' ' 35' ' ' ALA . 20.4 mt -40.12 -68.04 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -43.76 -53.59 5.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 19.9 mt-30 -50.43 -65.89 0.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.551 ' CD2' HD13 ' A' ' 50' ' ' LEU . 24.7 t80 -45.9 -35.12 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.142 . . . . 0.0 110.979 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.738 HG13 ' O ' ' A' ' 30' ' ' CYS . 99.1 t -72.64 -36.45 53.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.0 mt -75.41 -48.0 24.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.83 -46.04 74.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.832 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -73.89 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 119.61 36.75 0.82 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.738 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.3 m -111.65 -174.0 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.33 151.25 32.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.683 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -69.68 -36.0 75.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -61.4 -34.36 75.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 56.0 mm-40 -58.91 -50.31 74.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.718 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -40.92 -69.96 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -41.92 -64.57 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLN . . . . . 0.423 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 2.4 mm-40 -44.3 -55.22 5.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 42' ' ' ALA . 8.3 mp -55.53 -65.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.266 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 42' ' ' ALA . 27.9 mt -45.03 -62.69 1.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.87 -38.08 54.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.271 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 37' ' ' GLN . . . -86.55 11.4 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.404 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -140.24 27.43 2.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 53.33 20.71 2.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.4 m95 69.17 29.14 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 107.989 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.4 mm100 -87.62 73.86 9.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.271 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 45' ' ' GLN . 6.0 t80 -36.4 -63.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -41.68 -62.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 62.8 m -59.06 -60.82 3.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.421 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -41.65 -51.49 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.551 HD13 ' CD2' ' A' ' 24' ' ' PHE . 3.2 tp -60.91 -51.0 71.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.1 t -52.26 -51.68 57.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.8 m -64.23 -64.99 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 110.437 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.832 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 11.4 t80 -37.75 -53.35 1.27 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.53 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 2.9 m-85 -54.41 -51.68 64.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 110.978 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -100.69 62.3 1.03 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.573 1.171 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -72.56 -59.88 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 37.4 p -73.29 60.34 0.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 174.68 86.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pt -99.61 155.74 36.15 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 58.99 5.1 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.523 1.801 . . . . 0.0 110.96 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 13.0 t-20 -45.01 147.35 0.69 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.04 -58.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 52.6 175.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.595 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t60 -170.07 72.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.567 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -40.07 127.14 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.586 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 58.4 t-80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.59 179.988 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -130.07 -58.67 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 0.778 . . . . 0.0 110.043 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 46.9 m 59.75 166.35 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -173.19 67.05 0.11 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.513 1.133 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 65.12 124.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 89.2 p -65.96 166.71 10.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 110.015 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -84.93 -102.94 0.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.466 1.104 . . . . 0.0 111.03 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -151.28 116.83 5.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 0.764 . . . . 0.0 110.996 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 32.6 p -44.6 148.64 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.155 . . . . 0.0 110.018 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 64.4 t -71.42 98.41 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -91.29 -56.1 3.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.84 81.24 7.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 111.007 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -93.38 -57.27 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 109.256 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.7 -56.37 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -40.56 -61.12 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.24 -55.23 2.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.571 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -50.38 -63.99 0.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.58 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -48.04 -48.8 32.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 63.2 t -56.85 -46.44 83.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.8 mtp -54.93 -57.17 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 111.026 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.881 ' O ' HG23 ' A' ' 25' ' ' VAL . 11.1 mt -45.33 -67.83 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 t30 -43.15 -50.47 6.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.1 mt-30 -50.85 -70.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.411 ' CD2' HD13 ' A' ' 50' ' ' LEU . 13.7 t80 -43.67 -34.64 1.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.0 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.881 HG23 ' O ' ' A' ' 21' ' ' ILE . 30.1 t -72.59 -41.77 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.6 mt -71.6 -39.41 70.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -60.49 -53.2 60.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.255 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.657 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.91 -76.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 125.08 40.53 0.41 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.671 ' O ' HG13 ' A' ' 25' ' ' VAL . 23.6 p -106.78 -176.07 2.97 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.94 141.2 58.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -60.46 -21.8 62.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.08 -44.58 53.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 30.0 mt-30 -47.88 -52.81 17.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.664 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.28 -66.79 0.28 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 35' ' ' ALA . 6.6 tttt -39.62 -67.14 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -49.89 -68.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -40.4 -66.82 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.2 mt -41.75 -66.6 0.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -46.2 -56.63 5.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -54.73 -21.79 11.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.786 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -106.01 26.58 9.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.89 24.38 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.619 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.0 m95 68.71 26.69 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 108.04 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.7 mm100 -89.55 73.71 7.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.44 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.15 -57.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -44.14 -69.06 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 14.8 m -58.19 -57.99 10.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.431 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.786 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -52.94 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.442 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.9 tp -62.2 -51.19 68.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -47.44 -46.02 26.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.6 m -65.42 -68.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.657 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 10.0 t80 -38.02 -40.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.442 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -72.04 -57.12 4.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.028 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -54.46 -19.12 5.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.296 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -74.01 -56.96 4.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.266 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' THR . . . . . 0.472 HG23 ' O ' ' A' ' 57' ' ' THR . 8.4 t -83.35 56.18 3.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.379 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -64.99 103.91 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.2 pp -52.43 152.19 6.61 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 94.22 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.549 1.815 . . . . 0.0 110.976 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.9 t-20 177.24 116.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.358 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 25.3 t -122.97 118.28 27.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.01 132.43 49.21 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -174.11 160.24 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.468 ' CG ' ' O ' ' A' ' 65' ' ' HIS . 3.4 t-80 54.79 75.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.574 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -111.34 120.88 43.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.789 . . . . 0.0 109.961 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 38.4 m -142.35 114.63 8.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.65 119.85 3.65 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.464 1.102 . . . . 0.0 110.98 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.49 -58.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 0.794 . . . . 0.0 109.978 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.1 t 63.71 130.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -111.04 63.01 0.28 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -151.23 86.82 1.36 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 0.778 . . . . 0.0 111.018 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 34.9 p -178.13 118.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.95 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.461 HG13 ' O ' ' A' ' 10' ' ' VAL . 11.2 p -63.08 115.68 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 33.9 t30 -159.55 -56.28 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.481 ' SD ' HD23 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -85.92 78.42 9.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.992 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 12.4 t0 -92.55 -56.63 2.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LEU . 2.2 mt-10 -66.57 -55.17 16.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.481 HD23 ' SD ' ' A' ' 12' ' ' MET . 1.2 mp -40.6 -58.53 1.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.451 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -43.45 -58.07 2.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.717 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.67 -63.77 0.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.599 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -44.65 -55.95 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.9 t -51.76 -51.2 28.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.451 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 5.9 mtp -50.08 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.829 HG23 ' HB3' ' A' ' 35' ' ' ALA . 22.5 mt -40.12 -56.13 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -51.72 -54.47 28.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -49.8 -67.44 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.226 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -42.33 -50.12 5.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.807 HG13 ' O ' ' A' ' 30' ' ' CYS . 90.5 t -57.94 -37.67 62.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.8 mt -73.36 -52.89 12.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.8 -58.53 2.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.714 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -77.73 -70.65 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 119.29 39.23 0.69 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.103 . . . . 0.0 111.035 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.807 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.0 OUTLIER -110.49 -172.73 2.09 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.258 -1.015 . . . . 0.0 108.258 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.56 164.95 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.68 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -84.4 -56.42 3.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -47.04 -42.04 17.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 84.1 mm-40 -46.62 -55.22 8.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.829 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.26 -59.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -41.69 -70.15 0.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -45.07 -68.8 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.549 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.5 mp -40.67 -63.44 0.65 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.469 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.1 mt -48.84 -66.37 0.41 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.454 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.3 -64.15 0.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.33 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.91 -23.37 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -99.1 27.28 5.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.148 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' GLN . 1.5 m170 52.49 20.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.589 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.434 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 70.8 m95 69.48 32.66 3.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 108.058 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 46' ' ' PHE . 13.9 mt-30 -92.7 74.82 5.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.47 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.99 -60.95 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.961 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -41.83 -66.4 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.0 m -58.72 -58.22 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.402 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.22 -54.24 2.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.47 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.1 tp -61.4 -52.6 63.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.55 -46.16 48.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' GLU . 34.3 m -66.22 -66.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.714 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 2.7 t80 -37.92 -47.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.645 ' O ' HG22 ' A' ' 57' ' ' THR . 3.3 m-85 -67.35 -41.47 85.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 52' ' ' THR . 3.9 tt0 -72.68 -18.42 61.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.59 1.181 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 52' ' ' THR . 2.6 mm-40 -106.45 75.94 1.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' THR . . . . . 0.754 HG23 HG23 ' A' ' 59' ' ' ILE . 7.9 t -175.49 140.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -85.35 90.13 7.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.088 . . . . 0.0 109.289 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.754 HG23 HG23 ' A' ' 57' ' ' THR . 4.4 pt -91.98 156.2 42.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 106.78 2.34 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 111.016 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.7 p30 -68.4 159.33 31.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 2.6 t -176.39 110.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 0.0 109.993 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.39 99.76 10.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.62 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -173.34 149.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.608 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 19.8 p-80 -114.5 95.06 5.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.557 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 29.5 m170 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.58 -179.997 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.1 m -113.92 140.55 48.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 0.762 . . . . 0.0 110.005 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.92 121.42 45.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.024 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.09 159.32 31.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -150.07 136.85 19.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 0.0 110.016 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 77.6 p -41.23 133.19 2.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -166.9 106.38 0.26 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 16.7 ptt? 38.52 50.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.991 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 93.4 p -101.76 81.45 2.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.995 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 61.1 t -112.47 -51.87 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.4 p30 -154.43 168.23 27.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.456 ' CB ' ' HB2' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -152.94 148.72 27.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.961 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -43.63 -55.67 4.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -66.63 -25.81 66.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.456 ' HB2' ' CB ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -63.06 -59.87 4.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -39.4 -57.01 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -40.47 -66.7 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.585 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -43.61 -56.14 3.89 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.331 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.499 HG12 ' OE1' ' A' ' 23' ' ' GLN . 76.4 t -50.37 -52.95 13.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.21 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.81 HG23 ' HB3' ' A' ' 35' ' ' ALA . 35.2 mt -40.3 -55.92 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -50.11 -50.83 47.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.499 ' OE1' HG12 ' A' ' 19' ' ' VAL . 0.0 OUTLIER -54.96 -63.49 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -44.85 -50.23 10.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.852 HG13 ' O ' ' A' ' 30' ' ' CYS . 65.7 t -59.51 -31.1 45.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -78.7 -58.73 3.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.87 -51.29 41.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.35 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.456 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -73.79 -66.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 108.38 29.27 4.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.852 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.8 m -106.34 -174.1 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.2 163.08 1.73 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.73 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -78.57 -45.24 22.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -55.32 -43.64 75.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 13.7 mm100 -46.09 -54.93 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.81 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -41.94 -63.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 15.6 ttpt -40.15 -66.78 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -49.23 -68.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -40.56 -66.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.7 mt -42.43 -66.54 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -46.18 -57.72 4.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 -179.932 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.07 -21.14 4.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.122 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.592 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.48 28.3 8.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.449 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.69 24.41 4.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.53 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.1 m95 68.86 26.75 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 108.021 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.4 mm100 -88.93 74.46 8.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.477 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.57 -58.42 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 111.002 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -45.22 -56.39 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.1 m -66.35 -57.12 8.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.592 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.89 -52.18 7.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.335 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.477 HD22 ' HE1' ' A' ' 46' ' ' PHE . 7.4 tp -62.93 -60.12 3.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.5 t -44.56 -45.1 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 2.9 m -66.47 -68.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.456 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 14.4 t80 -37.61 -49.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.403 ' CD2' ' HG ' ' A' ' 50' ' ' LEU . 3.7 m-85 -61.98 -47.06 86.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.957 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 24.4 mm-40 -59.87 -99.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 39.36 35.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' THR . . . . . 0.416 HG23 ' O ' ' A' ' 57' ' ' THR . 10.5 t 39.01 43.4 0.77 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.118 . . . . 0.0 110.421 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -56.92 -26.97 60.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 20.8 pt -64.38 156.08 77.85 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.09 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 134.5 17.9 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.545 1.813 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 12.7 t-20 -157.36 -59.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.3 m 61.57 84.26 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -69.39 171.14 9.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.599 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -97.86 -61.65 1.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 21.1 t-80 58.99 156.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.634 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.3 t-160 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 109.588 -179.979 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.7 m -121.54 162.55 20.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 0.746 . . . . 0.0 110.029 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.9 t -163.96 115.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.992 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.54 117.91 6.39 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.514 1.134 . . . . 0.0 110.96 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.82 94.8 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 0.781 . . . . 0.0 110.02 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.2 t 58.59 96.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 109.988 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 100.1 150.48 24.92 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 111.043 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' MET . . . . . 0.425 ' O ' ' CG ' ' A' ' 8' ' ' MET . 2.8 ptp -112.76 56.28 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.77 . . . . 0.0 111.033 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 7.0 m -81.21 106.48 13.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.986 -179.929 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.4 m -53.63 120.19 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -100.95 151.66 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 33.3 mtm 44.75 77.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -94.82 -56.71 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -63.62 -56.53 15.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.04 -61.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.402 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.89 -59.01 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 110.287 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.735 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -43.97 -69.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.627 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.412 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 7.1 tt0 -40.75 -54.46 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 76.2 t -50.86 -54.86 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.402 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 5.2 mtp -47.98 -65.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.813 HG23 ' HB3' ' A' ' 35' ' ' ALA . 34.2 mt -42.35 -60.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -47.36 -46.18 25.47 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 6.0 mt-30 -61.56 -66.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.317 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.41 ' HA ' ' CZ ' ' A' ' 46' ' ' PHE . 17.3 t80 -41.92 -47.07 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.787 HG21 ' HA ' ' A' ' 32' ' ' ALA . 72.4 t -59.19 -40.79 81.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.0 mt -72.27 -51.2 21.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -44.46 -56.74 4.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.693 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -78.43 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 131.18 43.29 0.18 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.744 ' O ' HG13 ' A' ' 25' ' ' VAL . 25.5 p -106.19 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.97 134.06 49.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.787 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -47.21 -39.94 15.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 34' ' ' GLN . 0.7 OUTLIER -58.72 -56.27 24.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' ASP . 68.4 mm-40 -38.88 -53.08 1.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.813 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.36 -65.3 0.42 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 35' ' ' ALA . 19.1 tttt -40.04 -63.83 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -51.22 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.459 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.4 mp -40.43 -62.51 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.481 HD12 HG12 ' A' ' 21' ' ' ILE . 9.9 mt -46.4 -66.82 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.0 OUTLIER -45.38 -60.52 2.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.99 -20.59 6.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.662 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -105.08 25.89 9.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.8 OUTLIER 53.3 22.61 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.59 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.402 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.7 m95 69.52 28.9 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 107.975 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.428 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.1 mm100 -89.46 74.23 7.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.341 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.463 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.67 -58.74 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.424 1.077 . . . . 0.0 111.006 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -44.37 -68.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 49' ' ' ALA . 21.3 m -55.77 -60.98 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.662 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.57 -55.26 2.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.463 HD22 ' HE1' ' A' ' 46' ' ' PHE . 9.9 tp -59.65 -47.09 87.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.0 t -54.73 -52.82 61.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 109.968 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 25.1 m -59.64 -65.05 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.375 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.693 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 3.8 t80 -37.53 -40.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.991 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.49 -59.56 3.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -88.83 61.35 5.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -95.28 72.28 3.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 47.6 p -121.29 73.15 1.02 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.392 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.1 t30 177.63 103.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pp -79.41 156.4 76.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -55.67 0.07 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.44 1.758 . . . . 0.0 110.977 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -161.26 141.34 10.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.4 m 64.82 118.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 27.7 t60 -75.49 72.6 2.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.629 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 37.9 t60 -106.05 174.58 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.625 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 66.11 162.14 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.624 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 3.4 m-70 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.574 -179.972 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.8 t -110.46 118.48 36.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 0.788 . . . . 0.0 109.995 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 48.4 t -169.8 136.17 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 178.38 122.22 0.74 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 82.2 p -154.65 156.79 37.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -169.2 147.36 3.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.018 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.98 177.66 19.14 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -42.11 153.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 0.736 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 21.8 p -84.51 79.63 9.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.2 m -142.51 176.62 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.8 t-20 69.0 171.94 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -41.12 -39.88 1.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -44.91 -49.02 11.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -40.74 -56.64 2.11 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.123 . . . . 0.0 110.347 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' ARG . 1.2 mp -42.21 -61.86 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.412 ' NE ' ' HG3' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.76 -58.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.308 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.722 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.2 OUTLIER -46.06 -69.96 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.577 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -40.16 -59.75 1.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 96.2 t -49.87 -55.05 5.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG3' ' NE ' ' A' ' 16' ' ' ARG . 6.1 mtp -45.81 -66.59 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.118 . . . . 0.0 111.028 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.954 ' O ' HG23 ' A' ' 25' ' ' VAL . 20.9 mt -40.07 -63.77 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -47.54 -52.21 18.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 9.5 mt-30 -48.48 -71.02 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.44 ' CD2' HD13 ' A' ' 50' ' ' LEU . 5.4 t80 -42.36 -39.07 2.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.954 HG23 ' O ' ' A' ' 21' ' ' ILE . 39.4 t -67.85 -42.67 86.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.317 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.1 mt -71.28 -33.6 69.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.07 67.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.626 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -89.41 -78.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 128.2 42.21 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.667 ' O ' HG13 ' A' ' 25' ' ' VAL . 31.6 p -109.34 179.73 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.332 -0.988 . . . . 0.0 108.332 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.31 136.43 57.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.44 -27.98 58.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.5 -44.68 77.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 35' ' ' ALA . 65.2 mt-30 -48.35 -54.3 14.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 0.0 110.344 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.724 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.23 -66.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 14.1 ttpp -40.09 -65.76 0.37 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.66 -68.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.349 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -40.19 -67.25 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.4 mt -41.08 -66.66 0.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.345 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER -46.19 -57.88 4.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 110.318 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.41 -21.02 5.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.513 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.07 27.94 8.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.75 24.08 4.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.635 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.4 m95 68.88 26.85 5.77 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -88.54 75.45 8.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.427 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.3 OUTLIER -34.22 -63.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLU . . . . . 0.412 ' OE1' ' HA ' ' A' ' 47' ' ' GLU . 2.1 mm-40 -40.05 -65.75 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.9 m -58.87 -57.14 14.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.341 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.513 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -42.16 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.569 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.7 tp -59.76 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -43.28 -41.61 4.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.984 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 2.9 m -68.62 -66.79 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.626 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.9 t80 -43.52 -46.27 6.89 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.4 m-85 -61.96 -49.8 74.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -66.76 -18.61 65.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.302 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 57' ' ' THR . 1.2 mm-40 -76.17 -62.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 56' ' ' GLU . 1.5 t 38.25 73.1 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 110.375 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 15.8 m-20 61.66 117.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 1.163 . . . . 0.0 109.315 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.509 ' H ' HD13 ' A' ' 59' ' ' ILE . 0.2 OUTLIER -85.17 158.57 58.09 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 161.09 39.51 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.484 1.781 . . . . 0.0 111.019 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -97.99 153.22 18.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 45.52 80.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.035 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.8 t-160 -106.06 -64.09 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.568 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 18.2 m170 -48.85 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.577 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 3.6 m80 -47.36 167.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.597 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 32.8 m170 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 109.613 179.975 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.46 111.69 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 0.759 . . . . 0.0 110.023 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.4 p -91.68 143.07 26.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.997 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.0 85.32 1.68 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.504 1.128 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -166.32 81.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 0.77 . . . . 0.0 110.034 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.7 p -172.11 136.18 0.84 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.989 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.52 134.54 12.39 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -123.97 160.16 28.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 111.014 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 10.0 t -92.22 90.49 7.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.961 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 4.5 p -157.49 -46.52 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 58.41 163.92 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mtm -143.55 83.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -95.11 -57.38 2.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -54.15 -57.55 10.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.26 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.63 -66.94 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -38.94 -57.88 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.736 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -48.99 -67.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -43.0 -57.78 2.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.5 t -47.31 -54.03 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.6 mtp -49.41 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.796 HG23 ' HB3' ' A' ' 35' ' ' ALA . 29.1 mt -42.39 -61.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.5 t30 -46.8 -48.63 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.5 mt-30 -56.09 -66.5 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.455 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 8.3 t80 -43.81 -47.83 8.15 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.741 HG13 ' O ' ' A' ' 30' ' ' CYS . 64.5 t -59.57 -38.44 75.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.9 mt -72.87 -44.87 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -52.64 -52.56 55.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.501 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -85.23 -73.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 120.41 42.42 0.5 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.512 1.132 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.741 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.1 m -112.3 -176.72 2.99 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.439 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -57.71 134.59 56.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.741 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -54.36 -40.13 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 34' ' ' GLN . 1.0 OUTLIER -53.48 -54.56 35.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.439 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 81.4 mm-40 -38.79 -54.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.796 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.67 -65.64 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.7 ttmt -39.99 -65.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -51.56 -68.46 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.434 HD23 ' HB2' ' A' ' 53' ' ' PHE . 5.8 mp -39.75 -64.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.468 HD12 HG12 ' A' ' 21' ' ' ILE . 12.6 mt -44.64 -66.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.3 OUTLIER -45.66 -58.74 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.68 -21.04 6.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.42 27.18 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.479 ' N ' ' ND1' ' A' ' 43' ' ' HIS . 0.0 OUTLIER 53.66 24.24 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.589 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.3 m95 68.6 27.07 6.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 108.042 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -88.37 75.1 8.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.442 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.36 -63.16 0.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.978 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -42.05 -66.57 0.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.8 m -54.46 -52.73 60.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.455 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -47.02 -62.76 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.467 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 10.2 tp -53.69 -55.54 25.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -47.7 -45.15 28.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.001 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 m -71.38 -66.3 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.393 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.501 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 7.8 t80 -37.44 -36.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 111.034 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.467 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.3 m-85 -74.06 -57.09 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.033 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 73.3 mt-30 -59.52 -20.04 52.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -58.72 -58.97 6.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.313 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' THR . . . . . 0.455 HG23 ' O ' ' A' ' 57' ' ' THR . 14.2 t 38.61 41.05 0.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.12 . . . . 0.0 110.43 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 17.2 m-20 -51.34 -30.43 18.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 41.5 pt -69.32 156.32 91.84 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 119.21 5.56 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.526 1.803 . . . . 0.0 111.044 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 20.4 t30 -164.38 146.69 8.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 32.9 t -73.51 119.17 17.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.949 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.522 ' CE1' ' HB3' ' A' ' 65' ' ' HIS . 10.1 t-80 -124.78 -62.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.559 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 46.34 90.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.598 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.522 ' HB3' ' CE1' ' A' ' 63' ' ' HIS . 25.2 p-80 -93.95 170.6 9.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.61 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 3.2 p-80 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.591 -179.997 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.53 82.58 5.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.444 0.732 . . . . 0.0 110.026 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 57.2 p -82.9 138.71 33.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.007 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -128.19 -121.74 2.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.1 m -95.5 145.66 25.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 0.785 . . . . 0.0 110.011 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.1 m -143.96 104.78 4.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 109.978 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -179.75 -169.68 40.38 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.514 1.134 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.89 -55.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 0.743 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 5.3 m -133.79 157.96 44.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.016 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.0 p -40.88 136.83 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -122.12 124.14 43.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.5 tpt -60.17 -53.53 56.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.52 -55.74 2.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -43.63 -59.23 2.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' ARG . 2.3 tp -40.94 -66.0 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.06 -55.98 1.5 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.698 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.85 -68.82 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.658 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.405 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 3.1 tt0 -41.54 -55.11 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.155 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -49.59 -55.95 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.9 mtp -46.87 -66.47 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 111.026 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.797 HG23 ' HB3' ' A' ' 35' ' ' ALA . 42.2 mt -41.17 -64.32 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.1 t30 -42.04 -46.33 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.456 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -61.07 -67.14 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.356 179.945 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -42.12 -45.33 3.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.025 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.667 HG13 ' O ' ' A' ' 30' ' ' CYS . 85.3 t -61.21 -40.79 87.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.5 mt -72.09 -47.34 52.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.337 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.56 -52.03 32.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.612 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -87.78 -77.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 125.79 40.76 0.37 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.981 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.667 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.8 m -108.87 177.56 4.73 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.577 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.0 128.63 36.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.65 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -43.29 -40.59 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -53.72 -52.15 61.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.577 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 64.7 mm-40 -40.17 -55.82 2.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.797 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.57 -67.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.415 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.5 ttpp -39.61 -69.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -46.83 -69.12 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.3 mp -39.89 -66.42 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.7 mt -44.12 -66.32 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.264 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.0 OUTLIER -44.68 -59.89 2.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.94 -23.26 6.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.507 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -103.35 27.84 6.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.456 ' ND1' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER 53.6 24.04 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.64 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 72.0 m95 68.8 27.65 5.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 108.001 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.424 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.2 mm100 -89.05 74.65 8.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.424 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.75 -63.43 0.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.8 mt-10 -40.48 -68.49 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.34 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 54.9 m -55.28 -57.78 10.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.386 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.507 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -42.32 -57.95 2.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.527 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 7.7 tp -58.52 -54.86 42.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.24 -47.35 18.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 56' ' ' GLU . 9.6 m -67.66 -67.13 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.394 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.612 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 6.5 t80 -37.72 -45.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.527 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.4 m-85 -62.08 -55.35 29.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 111.048 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -64.83 -22.89 67.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 52' ' ' THR . 9.2 mt-10 -65.47 -64.93 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 32.4 p -128.27 104.69 7.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.388 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -85.8 121.68 28.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.256 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.476 ' H ' HD13 ' A' ' 59' ' ' ILE . 0.2 OUTLIER -63.48 157.39 65.35 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 59.12 5.1 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 110.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 15.0 p30 -56.41 171.64 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 30.7 t -138.78 -57.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 28.3 p80 -84.83 152.73 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.118 . . . . 0.0 109.599 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -149.9 -61.75 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.643 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 10.0 p80 -110.02 157.93 18.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.579 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 13.0 m170 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.6 m -117.77 166.78 12.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.78 . . . . 0.0 109.994 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -145.03 158.48 43.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.99 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.9 145.73 10.55 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 0.0 111.004 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.2 p -110.12 -19.57 12.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 0.768 . . . . 0.0 109.974 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.5 t -172.16 -67.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.19 125.31 1.92 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -44.03 159.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 0.786 . . . . 0.0 111.008 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.31 152.06 34.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.004 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 35.2 m -123.83 158.6 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 35.1 m-20 -167.68 133.97 2.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -94.34 -54.41 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.957 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.84 -54.01 33.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.265 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.59 -57.77 8.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ARG . 0.9 OUTLIER -47.26 -67.23 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.04 -58.83 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.689 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -43.86 -65.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.572 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -44.81 -56.15 4.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.8 t -49.07 -52.84 9.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 21' ' ' ILE . 4.9 mtp -49.76 -67.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.863 HG23 ' HB3' ' A' ' 35' ' ' ALA . 40.4 mt -40.2 -55.64 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.3 t-20 -49.0 -52.05 27.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.4 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.4 mt-30 -56.67 -60.14 3.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.253 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.452 ' HA ' ' CZ ' ' A' ' 46' ' ' PHE . 7.9 t80 -46.99 -48.27 21.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 111.027 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.878 HG13 ' O ' ' A' ' 30' ' ' CYS . 99.1 t -61.99 -29.96 47.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.436 HD23 ' HA ' ' A' ' 26' ' ' LEU . 12.7 mt -78.85 -59.54 2.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.1 -49.75 30.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.593 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -75.41 -65.17 0.92 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 105.93 31.36 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.878 ' O ' HG13 ' A' ' 25' ' ' VAL . 13.9 m -110.28 -175.96 2.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -51.87 164.61 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.729 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -82.18 -58.53 2.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -44.47 -43.77 8.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 79.2 mm-40 -46.32 -55.23 7.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.863 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.4 -61.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 8.2 tttt -40.2 -62.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -52.62 -68.79 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.448 HD23 ' HB2' ' A' ' 53' ' ' PHE . 5.9 mp -40.41 -61.33 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.489 HD12 HG12 ' A' ' 21' ' ' ILE . 11.3 mt -46.73 -66.77 0.35 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.2 tt0 -46.22 -57.39 4.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.61 -21.23 6.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.657 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -107.25 27.41 9.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.62 24.34 4.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 109.552 179.955 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.3 m95 68.93 26.96 5.66 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.94 -1.134 . . . . 0.0 107.94 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -88.56 74.23 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.456 ' HE1' HD22 ' A' ' 50' ' ' LEU . 1.0 OUTLIER -34.81 -63.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.998 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.0 mm-40 -42.48 -65.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 9.9 m -55.78 -60.78 2.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.402 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.657 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -56.89 2.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.569 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 6.5 tp -51.8 -58.63 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.8 m -49.38 -46.07 46.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 m -63.95 -59.38 4.57 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 110.424 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.593 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 8.0 t80 -47.45 -39.14 15.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -66.72 -66.35 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 111.014 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.8 pt20 -53.75 -19.55 4.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.356 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -97.82 73.21 2.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 6.6 t -112.84 -17.26 12.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.401 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 170.93 -47.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.315 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.508 HD12 ' HB2' ' A' ' 61' ' ' ASN . 1.1 pt -69.43 155.0 94.36 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -51.78 0.11 Allowed 'Trans proline' 0 C--N 1.361 1.184 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ASN . . . . . 0.508 ' HB2' HD12 ' A' ' 59' ' ' ILE . 16.3 t30 63.57 151.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 59.75 89.52 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.975 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 62.2 t-80 -68.23 81.55 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.587 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.432 ' O ' ' N ' ' A' ' 66' ' ' HIS . 0.5 OUTLIER 54.19 66.97 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.57 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 69.22 -66.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.6 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 64' ' ' HIS . 15.7 m170 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.098 . . . . 0.0 109.589 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 96.7 p -140.93 103.77 4.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -169.8 108.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.983 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -179.66 143.45 5.64 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.0 t -141.17 99.57 3.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 0.736 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.1 p -74.07 -58.23 3.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 154.67 -131.39 3.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.519 1.137 . . . . 0.0 111.032 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.01 98.6 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 0.791 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -117.89 141.28 48.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.981 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.527 HG13 ' O ' ' A' ' 10' ' ' VAL . 14.6 p -151.02 61.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 34.2 m-80 -144.54 104.43 4.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 53.0 mtm -99.7 78.86 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -91.61 -60.75 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -52.26 -48.88 65.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.86 -65.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.61 -56.5 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.364 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.688 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -46.99 -67.76 0.25 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.629 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -45.03 -48.18 11.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.34 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 51.8 t -56.79 -47.1 83.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.2 mtp -55.96 -65.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 111.025 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.872 HG23 ' HB3' ' A' ' 35' ' ' ALA . 44.4 mt -40.66 -63.73 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -44.02 -49.15 8.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.421 ' O ' ' N ' ' A' ' 26' ' ' LEU . 21.6 mt-30 -56.98 -65.42 0.62 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 110.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.523 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 25.5 t80 -46.16 -39.48 9.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.965 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.689 HG21 ' HA ' ' A' ' 32' ' ' ALA . 85.0 t -67.7 -36.39 75.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.8 mt -75.77 -55.07 5.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -46.97 -43.76 19.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.521 ' HB1' ' HE2' ' A' ' 53' ' ' PHE . . . -90.8 -78.6 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 124.99 40.35 0.42 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.148 . . . . 0.0 110.979 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.579 ' O ' HG13 ' A' ' 25' ' ' VAL . 17.8 p -106.62 -169.48 1.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.61 136.26 51.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.37 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.689 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -50.83 -47.42 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 13.6 t0 -55.48 -49.05 73.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.5 tp60 -40.23 -59.55 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.241 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.872 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.62 -59.53 1.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -40.65 -61.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.54 -66.58 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.401 HD21 ' CD1' ' A' ' 53' ' ' PHE . 5.2 mp -40.44 -62.63 0.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.543 HD12 HG12 ' A' ' 21' ' ' ILE . 12.1 mt -45.03 -66.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.21 -57.63 4.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.85 -20.84 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.4 26.55 10.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.407 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 0.4 OUTLIER 53.95 23.67 4.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.565 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.6 m95 69.37 26.69 5.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.021 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.419 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -88.21 74.62 8.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.419 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.19 -63.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -42.2 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 18.9 m -51.88 -53.44 40.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.379 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.8 -58.27 3.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.523 HD12 ' CZ ' ' A' ' 24' ' ' PHE . 3.7 tp -54.85 -52.11 63.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.5 m -51.11 -49.45 60.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.2 m -65.76 -67.03 0.47 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.165 . . . . 0.0 110.415 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.521 ' HE2' ' HB1' ' A' ' 28' ' ' ALA . 17.7 t80 -37.95 -37.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.421 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 4.7 m-85 -74.11 -60.08 2.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 33.0 mm-40 -58.76 -19.35 39.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.249 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -59.74 -67.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.327 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 11.0 p -82.34 71.37 9.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.377 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -159.51 157.01 29.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 3.5 pt -52.26 151.81 6.75 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.568 1.167 . . . . 0.0 109.312 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 173.26 14.81 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.502 1.79 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -141.34 150.38 42.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 36.4 p -65.21 123.33 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -167.11 140.9 3.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.66 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 14.0 m170 -117.84 69.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.588 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.7 t-160 -80.23 -62.61 1.63 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.598 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.4 m80 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.606 179.969 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 14.5 m -136.61 102.55 4.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 0.778 . . . . 0.0 110.022 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.7 t -73.1 -58.33 3.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.993 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.99 112.15 1.87 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.521 1.138 . . . . 0.0 110.958 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.3 t -168.93 80.77 0.13 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 0.751 . . . . 0.0 110.014 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -144.84 168.12 20.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.998 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.52 58.41 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.132 . . . . 0.0 111.023 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -155.49 161.15 40.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 0.785 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 3.7 m 63.83 168.94 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.999 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.5 m -79.98 114.19 20.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -82.04 -65.72 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.2 ptt? 37.99 35.67 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.956 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -76.63 -56.2 4.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.98 -59.3 5.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.1 tp -40.77 -61.97 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.94 -60.67 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.571 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -41.17 -66.17 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.603 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -45.69 -51.22 12.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 82.0 t -53.22 -51.15 42.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.3 mtp -51.51 -63.88 0.99 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.893 HG23 ' HB3' ' A' ' 35' ' ' ALA . 19.1 mt -40.24 -68.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 21' ' ' ILE . 2.2 t-20 -39.4 -51.0 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.1 mt-30 -54.51 -65.6 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.469 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 20.0 t80 -45.94 -41.09 11.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.917 HG13 ' O ' ' A' ' 30' ' ' CYS . 45.1 t -66.28 -33.8 65.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.2 mt -78.49 -52.16 8.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -58.75 -57.01 14.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 24' ' ' PHE . . . -67.42 -69.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.48 25.64 3.96 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.917 ' O ' HG13 ' A' ' 25' ' ' VAL . 25.4 p -101.66 -175.94 3.0 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.807 ' HB3' ' CG ' ' A' ' 34' ' ' GLN . . . -57.68 164.88 1.86 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.723 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -75.34 -64.82 0.98 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -50.03 -32.87 16.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.807 ' CG ' ' HB3' ' A' ' 31' ' ' ALA . 44.0 mm-40 -57.1 -40.21 76.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.893 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -59.66 -28.24 67.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.0 tttm -70.93 -71.33 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLN . . . . . 0.414 ' NE2' ' OE1' ' A' ' 34' ' ' GLN . 8.8 pt20 -42.14 -55.98 3.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.441 HD12 ' HA ' ' A' ' 38' ' ' LEU . 3.2 tp -50.43 -66.39 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 42' ' ' ALA . 21.5 mt -42.03 -66.15 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -41.23 -59.85 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.87 -34.11 39.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -92.43 25.55 2.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.77 23.61 3.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.462 1.101 . . . . 0.0 109.622 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 69.8 m95 68.87 27.22 5.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.042 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -87.99 73.25 9.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.634 ' HE1' HD22 ' A' ' 50' ' ' LEU . 2.0 t80 -36.34 -59.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -44.14 -61.05 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 2.3 m -59.98 -55.38 34.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -46.51 -58.45 3.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.634 HD22 ' HE1' ' A' ' 46' ' ' PHE . 6.3 tp -58.96 -56.88 16.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 10.7 t -44.73 -50.01 10.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 21.9 m -68.16 -66.15 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.423 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 35.6 t80 -37.6 -36.64 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.526 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 3.1 m-85 -73.76 -56.86 4.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.987 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 48.4 mt-30 -54.74 -18.9 5.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.286 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.85 -56.92 4.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 1.7 t -152.64 125.73 8.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.357 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 8.7 p-10 -65.96 143.64 57.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pp -52.97 156.75 3.24 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 145.8 31.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.541 1.811 . . . . 0.0 110.986 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -161.39 -55.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.57 125.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.978 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER 47.58 86.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -116.44 131.67 56.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -155.21 94.29 1.6 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.575 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 30.1 p80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.642 179.945 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 t 65.47 160.48 0.12 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.453 0.737 . . . . 0.0 109.958 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.27 169.41 24.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.032 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.32 -69.38 0.07 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.551 1.157 . . . . 0.0 111.021 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 58.85 81.26 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.766 . . . . 0.0 109.96 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 9.4 m -120.55 151.49 39.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.7 125.03 5.36 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -43.47 -55.07 4.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 0.72 . . . . 0.0 110.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.22 83.26 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 0.0 109.995 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 3.1 m -109.28 -33.31 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -71.43 149.47 45.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.37 -57.88 3.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -43.98 -57.27 3.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -44.0 -58.11 2.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.1 -65.29 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.65 -55.04 4.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.555 ' HB3' ' CZ3' ' A' ' 44' ' ' TRP . 6.4 m-70 -44.42 -65.22 0.54 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.586 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.14 -60.21 2.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.2 t -41.74 -61.42 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.86 -55.82 6.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.972 HG23 ' HB3' ' A' ' 35' ' ' ALA . 88.0 mt -44.25 -61.07 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -50.9 -53.24 34.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' LEU . 11.2 mt-30 -48.77 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.409 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 6.9 t80 -42.66 -49.67 5.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 21' ' ' ILE . 60.5 t -57.82 -38.56 66.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.6 mt -73.09 -43.4 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -56.02 -49.53 73.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -88.7 -77.94 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 126.02 41.13 0.35 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.572 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -107.25 -168.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.88 136.66 57.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.674 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -53.85 -60.53 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 24.7 m-20 -43.1 -49.55 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.0 OUTLIER -38.73 -59.92 0.89 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 110.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.972 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.72 -56.97 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -42.01 -61.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -54.97 -68.77 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.509 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.1 mp -40.15 -62.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . 10.1 mt -43.99 -66.18 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.61 -55.62 7.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.47 -21.91 7.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.502 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.96 27.66 9.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.412 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 11.3 m80 53.55 23.29 3.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.649 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.555 ' CZ3' ' HB3' ' A' ' 17' ' ' HIS . 65.4 m95 71.14 28.5 3.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . 9.3 mm100 -90.81 82.18 5.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.521 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.9 OUTLIER -36.81 -62.21 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.939 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -42.19 -69.37 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 15.5 m -53.18 -56.92 12.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.502 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -44.25 -60.23 2.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.521 HD22 ' HE1' ' A' ' 46' ' ' PHE . 6.8 tp -57.91 -61.64 2.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.32 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.6 m -41.22 -42.79 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.035 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.1 m -71.13 -68.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.43 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.509 ' HB2' HD23 ' A' ' 38' ' ' LEU . 13.6 t80 -37.65 -41.19 0.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 111.013 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.443 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -74.48 -58.82 3.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 9.8 mm-40 -54.35 -19.14 4.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -68.93 -57.75 5.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.278 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 53.2 p -83.04 58.29 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.399 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 62.6 t30 -167.87 139.79 3.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 19.1 pt -85.14 156.63 60.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.454 1.765 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -116.6 86.79 2.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -169.85 -54.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 30.7 t-80 66.5 123.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -51.97 137.48 26.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.593 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.4 t-160 -174.79 89.66 0.05 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.614 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 26.7 t60 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.582 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.3 t -70.87 120.01 15.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 0.768 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.84 -58.88 0.56 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.952 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -166.21 -84.33 0.05 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.4 p -165.27 79.28 0.32 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 0.765 . . . . 0.0 110.027 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.1 p 179.02 153.0 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.969 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -74.54 -110.37 0.09 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.61 93.99 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 12.7 p 56.04 168.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.3 p -138.64 159.03 31.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -152.33 -55.15 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.5 ttt -85.79 59.35 5.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 30.7 t70 -94.3 -56.04 2.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.347 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -68.98 -57.95 4.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.47 -61.97 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.07 -57.68 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -44.35 -65.18 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.641 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -57.04 4.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.5 t -49.84 -51.22 16.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -50.93 -67.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.916 ' O ' HG23 ' A' ' 25' ' ' VAL . 34.7 mt -40.14 -66.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.9 OUTLIER -40.03 -57.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -49.13 -60.47 2.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 9.1 t80 -45.91 -33.37 3.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.916 HG23 ' O ' ' A' ' 21' ' ' ILE . 2.5 t -73.61 -41.29 55.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.4 mt -71.58 -42.78 67.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.67 -52.36 62.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.691 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.8 -76.07 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.256 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.87 40.4 0.49 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.48 1.113 . . . . 0.0 110.943 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.645 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -116.59 -176.6 3.0 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.97 160.95 1.8 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.1 -47.31 11.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -43.63 -40.1 3.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 54.6 mm-40 -59.69 -52.48 65.31 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.797 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.51 -62.68 0.74 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 21.6 tttt -45.24 -67.33 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -47.44 -66.63 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.453 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.3 mp -41.34 -67.67 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.6 mt -42.32 -66.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.484 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.5 tt0 -45.18 -59.97 2.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.276 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.33 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -105.87 32.23 4.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.453 ' N ' ' O ' ' A' ' 40' ' ' GLN . 3.2 m-70 50.61 22.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.605 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.484 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.7 m95 69.43 35.02 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.481 ' N ' ' O ' ' A' ' 42' ' ' ALA . 12.9 mt-30 -95.22 74.88 3.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.334 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.468 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.47 -57.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -45.15 -68.75 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.7 m -57.16 -55.28 36.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.467 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.98 -56.87 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.468 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.6 tp -57.77 -51.29 70.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.2 t -46.33 -54.75 8.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.987 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 4.9 m -58.52 -68.38 0.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.445 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.691 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 4.7 t80 -37.61 -42.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.982 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.46 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 -70.08 -49.76 47.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.944 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -54.38 -19.55 5.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.4 mm-40 -76.64 -65.21 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 8.4 t 40.27 48.58 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.369 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 10.7 t-20 -98.88 103.7 15.67 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.235 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -94.33 156.02 39.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.79 8.13 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.513 1.797 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -127.95 144.67 51.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.43 89.03 0.1 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -138.15 126.22 22.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -59.87 118.14 5.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.597 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 14.8 p-80 -119.37 117.19 27.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.586 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 38.5 p-80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.61 179.968 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 15.1 m -147.69 163.89 35.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 110.035 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.1 t -147.78 114.02 5.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 110.019 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.01 154.64 21.64 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.463 1.102 . . . . 0.0 110.992 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -164.24 156.08 16.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.007 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.23 113.98 19.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.066 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 123.68 169.5 13.19 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 61.59 105.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.765 . . . . 0.0 110.984 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -64.29 111.91 2.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.15 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 88.4 t -134.96 -63.7 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -58.18 151.58 18.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -77.7 54.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.567 1.167 . . . . 0.0 111.004 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -63.48 -55.04 27.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -64.72 -54.84 25.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.0 tp -43.47 -63.32 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -57.66 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -46.86 -67.59 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 109.598 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -44.66 -48.94 10.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -55.56 -48.99 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.5 mtp -54.35 -66.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.809 HG23 ' HB3' ' A' ' 35' ' ' ALA . 42.5 mt -40.88 -65.56 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -41.77 -47.44 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -59.91 -66.66 0.48 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.451 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 9.1 t80 -43.2 -44.0 4.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.704 HG21 ' HA ' ' A' ' 32' ' ' ALA . 63.9 t -62.65 -39.1 83.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.343 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.6 mt -73.55 -47.27 42.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -47.99 -53.65 15.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.607 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -88.49 -79.55 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.28 42.92 0.2 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.673 ' O ' HG13 ' A' ' 25' ' ' VAL . 26.2 p -107.58 -177.66 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.505 ' HB3' ' HG3' ' A' ' 34' ' ' GLN . . . -60.23 131.01 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.704 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -50.64 -29.42 11.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.0 -47.3 68.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.505 ' HG3' ' HB3' ' A' ' 31' ' ' ALA . 63.0 mt-30 -45.99 -51.58 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.809 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.42 -65.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 35' ' ' ALA . 12.8 ttpp -40.31 -68.94 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.43 -68.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.29 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.481 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.3 mp -40.22 -62.53 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.7 mt -49.4 -66.54 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.42 -61.31 1.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.84 -24.92 10.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -100.6 27.47 5.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.55 23.57 3.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 109.614 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.7 m95 68.94 27.44 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.423 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.3 mm100 -87.67 74.79 9.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.329 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.423 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.78 -58.98 0.49 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -44.9 -61.01 1.77 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m -61.27 -56.21 23.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.414 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.451 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -44.66 -56.49 4.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.486 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 7.2 tp -60.01 -54.08 50.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 16.6 t -48.16 -43.82 31.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.029 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.404 ' O ' ' N ' ' A' ' 56' ' ' GLU . 18.9 m -69.15 -67.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.433 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.607 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.5 t80 -37.47 -49.5 1.04 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.486 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 6.3 m-85 -65.67 -47.71 74.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.038 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -64.55 -21.8 66.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.5 OUTLIER -68.27 -64.7 0.81 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.311 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER 60.87 126.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 71.2 m-80 -87.14 162.55 17.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 10.5 pt -54.49 154.28 8.99 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 131.3 14.15 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 57.4 m-20 -121.58 137.03 54.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.8 m -44.01 114.61 0.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 110.029 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -150.29 97.44 2.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.594 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -163.14 146.27 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.613 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 5.6 m-70 61.14 81.62 0.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.584 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 36.2 m80 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.57 -179.992 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.0 124.98 11.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 0.767 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.1 p -147.43 158.68 44.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.945 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.56 63.99 0.24 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.526 1.141 . . . . 0.0 111.042 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.86 84.01 1.86 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 0.741 . . . . 0.0 109.995 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 77.7 p -66.92 125.4 25.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.986 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -65.03 120.21 17.64 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.548 1.155 . . . . 0.0 110.983 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -37.85 151.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 0.795 . . . . 0.0 111.036 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 20.2 p -96.41 113.75 25.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.988 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 6.1 p -118.93 -41.12 2.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 177.08 157.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -149.04 70.17 1.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 111.038 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 -94.99 -55.7 3.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.3 mt-10 -63.85 -57.88 8.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.1 tp -40.54 -63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -38.91 -58.6 1.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.332 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.66 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -45.28 -66.06 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.638 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -45.19 -56.55 4.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 69.7 t -47.44 -53.81 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.36 -66.27 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.834 HG23 ' HB3' ' A' ' 35' ' ' ALA . 47.6 mt -40.71 -58.02 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.33 -47.45 62.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.9 mt-30 -57.26 -66.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.453 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 7.8 t80 -43.37 -48.81 7.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 111.041 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.739 HG23 ' O ' ' A' ' 21' ' ' ILE . 60.7 t -60.57 -35.41 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.287 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.9 mt -74.22 -45.14 50.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -53.85 -47.22 71.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -90.35 -76.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.56 41.13 0.47 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.522 1.139 . . . . 0.0 110.962 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.688 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.2 m -110.98 -174.16 2.41 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.523 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.55 136.11 54.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.704 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -58.71 -41.27 85.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.95 -52.22 61.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.523 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 15.8 mm100 -39.35 -54.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.834 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.63 -65.31 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.5 tttt -39.99 -66.53 0.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.316 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.03 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.402 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.1 mp -39.81 -64.82 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.5 mt -44.48 -66.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.9 OUTLIER -45.57 -59.34 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.329 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 -20.76 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.47 27.85 8.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.37 23.53 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.628 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.401 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.8 m95 69.13 28.33 5.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.1 mm100 -88.98 75.11 8.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.511 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.9 OUTLIER -34.36 -63.54 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 111.046 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -41.65 -65.67 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.7 m -55.65 -55.83 27.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.453 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -43.89 -60.33 1.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.513 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 9.1 tp -55.68 -61.31 2.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.15 -48.4 4.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 110.01 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 55' ' ' GLN . 20.8 m -66.71 -68.06 0.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.402 ' HB2' HD23 ' A' ' 38' ' ' LEU . 17.3 t80 -38.19 -45.99 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.03 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.513 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 0.8 OUTLIER -60.22 -44.15 95.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.147 . . . . 0.0 110.99 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 52' ' ' THR . 7.3 mt-30 -79.1 58.85 2.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -135.53 37.75 2.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.34 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' THR . . . . . 0.582 HG23 ' O ' ' A' ' 57' ' ' THR . 10.1 t -105.43 59.25 0.67 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.428 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -41.21 116.32 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.463 HG23 ' O ' ' A' ' 57' ' ' THR . 7.7 pt -97.65 155.01 37.7 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 154.53 42.56 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.4 m-20 62.3 128.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.345 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 18.6 t -176.38 139.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.011 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -119.72 161.11 21.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.613 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 25.0 p-80 -161.83 126.77 3.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.601 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 10.1 m170 -57.37 135.16 56.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.555 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.613 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 75.4 m -59.87 167.22 2.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.0 t -127.22 159.81 33.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -138.08 66.12 0.54 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.99 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.0 t -70.95 125.5 27.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 0.738 . . . . 0.0 110.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.4 t -172.93 -58.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.007 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 174.17 74.9 0.05 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -152.54 166.82 30.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.57 0.806 . . . . 0.0 110.977 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 64.26 166.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 110.001 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.2 p -45.12 159.76 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -61.33 168.36 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 9.9 ptt? -78.9 55.81 1.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 111.021 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -78.7 -56.18 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.4 mp0 -56.4 -58.16 9.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 110.297 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.3 mp -40.38 -62.08 0.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.435 1.084 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.427 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.22 -57.57 1.69 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.719 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.93 -67.49 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 109.593 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.93 -51.86 5.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.7 t -55.07 -49.61 70.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.427 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -52.5 -65.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 111.01 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.009 ' O ' HG23 ' A' ' 25' ' ' VAL . 23.9 mt -40.24 -66.71 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -40.52 -56.54 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 4.4 mt-30 -48.77 -69.4 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -44.09 -29.64 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 1.009 HG23 ' O ' ' A' ' 21' ' ' ILE . 18.9 t -79.07 -41.45 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.8 mt -71.76 -34.66 69.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.37 -51.25 46.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -79.32 -71.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 115.8 34.55 1.38 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.638 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.3 m -111.21 177.4 4.67 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -49.65 153.23 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -76.01 -49.17 18.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -50.37 -28.6 8.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -65.57 -53.42 42.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.262 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.781 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.96 -60.39 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 20.7 tttt -43.55 -65.48 0.49 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -46.92 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -42.73 -67.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.4 mt -41.15 -67.09 0.27 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -45.86 -59.12 2.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.38 -21.62 3.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.483 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -106.6 31.15 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.356 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.43 ' N ' ' O ' ' A' ' 40' ' ' GLN . 45.5 m80 50.94 22.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.421 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 69.87 34.02 2.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 0.0 108.019 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.483 ' N ' ' O ' ' A' ' 42' ' ' ALA . 13.2 mt-30 -94.45 75.15 3.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.533 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.5 OUTLIER -34.41 -63.39 0.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -40.5 -69.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.2 m -55.01 -57.24 12.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -42.11 -57.82 2.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.533 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.6 tp -57.96 -49.08 78.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.3 m -52.81 -44.37 66.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.127 . . . . 0.0 110.023 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.7 m -66.45 -67.83 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.379 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 21.6 t80 -37.59 -50.19 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.447 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.5 m-85 -58.09 -47.98 81.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 23.4 mt-30 -63.84 -99.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 38.36 38.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' THR . . . . . 0.59 HG23 ' O ' ' A' ' 57' ' ' THR . 7.4 t -66.88 76.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.365 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 36.9 m-20 61.29 117.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.9 pt -92.9 154.86 41.9 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 90.53 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 111.026 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -84.48 171.58 12.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -155.28 156.52 35.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 5.3 t-160 -88.1 87.19 7.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 23.9 t60 -139.15 165.14 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -151.51 160.43 43.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 0.0 109.567 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 93.0 m-70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.574 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.3 t -178.2 -58.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 0.734 . . . . 0.0 110.031 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.7 m 59.7 167.04 0.07 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.34 -94.37 0.29 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.9 p -174.85 126.9 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 0.764 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.6 t -178.64 165.47 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.034 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.91 -128.31 6.34 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.111 . . . . 0.0 111.044 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -28.61 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.775 . . . . 0.0 111.021 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 7.6 t 61.81 136.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.996 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.1 p -60.82 140.05 19.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.354 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -41.4 148.76 0.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.476 ' CB ' ' HB2' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -143.69 145.44 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.042 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 68.7 m-20 -46.65 -53.7 11.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -66.83 -26.54 66.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.583 1.177 . . . . 0.0 110.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.476 ' HB2' ' CB ' ' A' ' 12' ' ' MET . 1.0 OUTLIER -60.17 -57.96 10.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 2.5 tmt_? -43.15 -53.68 4.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.261 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.674 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -49.51 -66.71 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.596 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -45.08 -58.46 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.6 t -46.41 -53.41 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.4 mtp -49.72 -67.18 0.28 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 111.044 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.935 HG23 ' HB3' ' A' ' 35' ' ' ALA . 44.3 mt -40.16 -49.94 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -55.6 -50.78 69.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -55.75 -61.9 2.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 110.281 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.499 ' CD1' HD13 ' A' ' 50' ' ' LEU . 15.8 t80 -44.68 -50.88 9.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.844 HG13 ' O ' ' A' ' 30' ' ' CYS . 58.8 t -60.87 -30.01 46.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -77.43 -55.71 5.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -51.54 -51.41 55.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.236 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.544 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -75.44 -70.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.23 25.33 4.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.562 1.164 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.844 ' O ' HG13 ' A' ' 25' ' ' VAL . 2.3 m -100.17 -172.72 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 162.36 3.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.743 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -78.79 -56.59 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -44.59 -46.1 9.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 45.2 mm-40 -44.9 -55.84 5.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.131 . . . . 0.0 110.287 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.935 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.41 -61.31 0.93 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.6 ttpp -40.22 -61.58 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.6 OUTLIER -55.89 -66.91 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' GLN . 5.7 mp -39.96 -61.46 0.86 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.513 HD12 HG12 ' A' ' 21' ' ' ILE . 11.7 mt -47.08 -66.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.91 -57.46 4.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.54 -21.46 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.64 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -107.25 27.14 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.79 24.37 4.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.593 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.5 m95 68.86 26.63 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.441 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.4 mm100 -88.7 73.5 8.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.455 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 1.2 t80 -34.34 -63.26 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.416 1.072 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.39 -62.89 0.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.6 m -58.67 -60.84 3.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.64 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.64 -55.17 2.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.499 HD13 ' CD1' ' A' ' 24' ' ' PHE . 4.4 tp -54.14 -57.27 11.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' SER . . . . . 0.442 ' O ' ' CG ' ' A' ' 55' ' ' GLN . 1.2 m -49.04 -48.85 43.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.992 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.402 ' O ' ' N ' ' A' ' 56' ' ' GLU . 11.9 m -62.65 -65.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.402 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.544 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 9.6 t80 -38.93 -58.3 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -59.38 -45.57 91.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.442 ' CG ' ' O ' ' A' ' 51' ' ' SER . 3.5 mm100 -64.94 -17.51 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.402 ' N ' ' O ' ' A' ' 52' ' ' THR . 6.2 mm-40 -99.86 37.48 1.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 10.2 t -175.16 140.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.392 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER 45.39 91.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pt -85.36 113.97 53.64 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -41.75 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.443 1.76 . . . . 0.0 110.966 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 34.7 m120 -114.73 146.53 40.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -47.73 -59.27 3.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 10.9 t-80 -162.98 120.83 1.98 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.609 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 57.7 t-80 -138.32 117.07 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.591 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 -86.35 103.16 14.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.627 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.135 . . . . 0.0 109.563 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.063 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 41.2 t -173.73 103.65 0.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.574 0.809 . . . . 0.0 109.983 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.4 m -89.92 165.45 14.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -174.61 178.55 46.36 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.025 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.2 m 62.61 84.84 0.14 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 0.0 109.995 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -171.15 130.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.023 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -53.32 -88.26 0.01 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.7 tpp -64.97 108.18 1.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 8.1 t -158.82 -57.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.986 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.2 p -40.59 145.81 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.1 p30 -172.06 164.35 6.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 12.1 mtt 58.2 73.78 0.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 111.024 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -75.49 -57.63 3.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -58.45 -54.96 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.11 -62.16 0.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.43 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.21 -59.01 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.708 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -44.26 -68.15 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.636 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.409 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 5.1 tt0 -40.87 -56.61 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 85.2 t -50.17 -55.23 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.43 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.4 mtp -46.72 -66.54 0.39 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.915 ' O ' HG23 ' A' ' 25' ' ' VAL . 28.4 mt -40.11 -64.2 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.7 OUTLIER -39.69 -59.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -48.1 -59.61 3.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -45.8 -36.48 5.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.984 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.915 HG23 ' O ' ' A' ' 21' ' ' ILE . 2.5 t -70.06 -41.21 79.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.422 HD23 ' HA ' ' A' ' 26' ' ' LEU . 9.3 mt -71.58 -46.76 58.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.326 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.71 -54.4 15.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.665 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.25 -76.38 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 123.83 39.98 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.548 1.155 . . . . 0.0 111.003 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.614 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -115.92 -177.45 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.36 158.32 2.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.08 -45.61 16.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.59 -41.07 6.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 63.1 mm-40 -58.43 -51.33 70.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.762 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.54 -66.16 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.118 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 5.6 ttpp -41.98 -70.41 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.256 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -45.26 -67.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 110.289 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.514 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.8 mp -40.48 -66.74 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.3 mt -45.65 -66.8 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.493 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.3 tt0 -42.96 -63.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -50.86 -25.24 4.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.342 179.923 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.533 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -100.53 31.82 3.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.469 ' N ' ' O ' ' A' ' 40' ' ' GLN . 4.3 m80 50.11 22.36 0.92 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.493 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.6 m95 69.22 37.0 2.2 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.57 73.83 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.557 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.22 -59.25 0.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -45.4 -68.23 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.6 m -55.8 -61.99 2.0 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.533 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.89 -54.78 2.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.557 HD22 ' HE1' ' A' ' 46' ' ' PHE . 13.2 tp -57.9 -51.13 70.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.93 -53.88 17.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 29.1 m -57.58 -67.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.665 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 1.1 t80 -37.58 -37.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -74.18 -47.35 36.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' THR . 6.2 mt-30 -51.0 -21.6 1.87 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.286 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -58.13 -63.46 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.269 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' THR . . . . . 0.462 HG23 ' O ' ' A' ' 57' ' ' THR . 13.9 t 38.8 41.73 0.55 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.408 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -54.08 98.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' ILE . . . . . 0.455 HG23 ' O ' ' A' ' 57' ' ' THR . 0.1 OUTLIER -81.35 156.72 71.15 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.28 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 163.17 35.91 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 9.0 t30 -97.66 90.95 5.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 20.5 t -158.34 -57.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 15.7 t-160 -79.34 -63.86 1.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.575 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.499 ' O ' ' CG ' ' A' ' 64' ' ' HIS . 1.1 t60 52.76 79.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.618 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 3.5 t-80 -137.64 146.24 43.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.598 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 1.7 p80 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.644 179.972 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 55.03 81.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 0.791 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 62.6 p -66.34 160.08 25.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.975 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -146.88 61.87 0.46 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.525 1.141 . . . . 0.0 111.006 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 71.4 p -137.54 118.16 13.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 0.715 . . . . 0.0 109.972 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.57 133.09 53.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.977 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 115.61 -146.75 18.88 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 1.6 mmm 45.17 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 0.8 . . . . 0.0 111.016 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.4 -58.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 35.1 m -117.57 146.77 21.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 95.3 m-20 59.46 163.81 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 4.0 tmm? -144.94 -56.3 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 83.3 m-20 -42.77 -56.25 3.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 -50.29 -59.48 3.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tp -42.75 -65.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.56 -57.09 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.59 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -47.98 -63.89 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.588 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -50.26 -52.54 35.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.6 t -49.96 -49.67 20.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.1 mtp -53.19 -59.65 4.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.444 1.09 . . . . 0.0 111.007 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 1.014 HG23 ' HB3' ' A' ' 35' ' ' ALA . 63.2 mt -44.62 -58.27 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -51.59 -48.57 63.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 10.0 mt-30 -56.32 -68.76 0.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 110.261 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 12.2 t80 -42.7 -43.29 3.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.789 HG21 ' HA ' ' A' ' 32' ' ' ALA . 97.8 t -63.42 -40.47 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.1 mt -72.26 -51.33 21.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.61 -55.08 4.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.714 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.76 -78.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.59 44.29 0.18 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.696 ' O ' HG13 ' A' ' 25' ' ' VAL . 8.1 p -106.99 -174.25 2.49 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.4 ' HB3' ' HB2' ' A' ' 34' ' ' GLN . . . -65.52 134.09 52.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.789 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -47.75 -61.38 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -44.21 -48.35 9.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -39.15 -58.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 1.014 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.24 -61.85 0.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 38.7 tttp -40.07 -59.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.9 OUTLIER -55.38 -68.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.27 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.47 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.0 mp -40.31 -65.06 0.44 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ALA . 9.5 mt -41.18 -67.15 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.8 OUTLIER -46.1 -57.93 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.71 -20.75 5.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.67 27.56 9.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.32 23.93 3.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.639 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.404 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 72.0 m95 69.09 27.95 5.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 107.982 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.434 ' O ' ' C ' ' A' ' 46' ' ' PHE . 9.2 mm100 -89.27 73.55 8.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.289 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.518 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.24 -61.22 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -41.62 -65.47 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.3 m -58.48 -56.41 22.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.445 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.19 -56.5 3.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.552 ' HG ' ' CE1' ' A' ' 54' ' ' PHE . 9.7 tp -58.84 -55.08 39.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.87 -44.41 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' GLN . 3.3 m -69.48 -68.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.388 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.714 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.9 t80 -38.06 -40.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.552 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 -66.22 -45.97 78.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 52' ' ' THR . 7.1 mt-30 -82.65 59.46 4.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -108.07 74.68 0.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.24 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 42.8 p -129.45 78.81 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.389 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 10.8 m-20 61.14 99.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pt -91.47 155.61 43.95 Favored Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 126.49 10.01 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 0.0 110.97 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 86.0 m-20 -63.87 142.18 58.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 33.3 t -143.32 162.77 34.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 110.019 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -136.52 160.01 40.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.59 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 21.4 m80 -136.74 151.92 49.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.642 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -129.36 -62.73 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.591 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 19.7 t-80 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.033 -0.827 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 t -177.5 132.65 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 0.759 . . . . 0.0 109.952 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.1 t -95.81 150.58 20.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.033 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.73 150.5 51.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.96 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.09 149.06 44.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 0.765 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -105.66 91.83 3.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.14 139.38 14.39 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 23.5 ttp -174.73 88.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 0.764 . . . . 0.0 111.038 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -156.68 169.09 25.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.003 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 75.6 t -47.41 111.29 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.6 t30 -151.1 166.61 30.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.8 mtp -70.49 -53.92 14.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -40.94 -58.22 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.37 -62.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -41.51 -65.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.417 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.05 -58.48 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.704 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -45.34 -65.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.0 -57.47 3.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.0 t -47.99 -53.61 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.417 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.1 mtp -49.69 -65.78 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.963 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ILE . . . . . 0.804 ' O ' HG23 ' A' ' 25' ' ' VAL . 18.2 mt -40.16 -46.95 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -59.96 -56.0 27.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -50.06 -65.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.29 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.431 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 18.0 t80 -42.78 -53.31 4.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.944 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.805 HG21 ' HA ' ' A' ' 32' ' ' ALA . 87.3 t -57.78 -34.29 47.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.3 mt -73.63 -50.79 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.265 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.19 -54.88 11.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.659 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -79.13 -72.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 118.27 36.97 0.89 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.466 1.104 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' CYS . . . . . 0.73 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.0 OUTLIER -109.43 -170.54 1.67 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.472 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.63 153.83 9.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.805 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -76.3 -57.84 3.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.07 -43.25 6.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.472 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 71.0 mm-40 -46.32 -54.42 8.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.804 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.22 -58.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.463 ' HE3' ' CD1' ' A' ' 21' ' ' ILE . 5.9 ttmt -40.44 -70.33 0.11 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -46.56 -68.68 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.495 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.2 mp -39.88 -65.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.3 mt -46.27 -66.78 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -43.65 -64.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.333 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.01 -21.98 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -102.94 30.58 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 40' ' ' GLN . 26.4 m80 50.04 22.08 0.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' TRP . . . . . 0.405 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 68.97 37.51 2.23 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.472 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.16 75.82 4.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PHE . . . . . 0.433 ' C ' ' O ' ' A' ' 45' ' ' GLN . 7.0 t80 -35.03 -63.28 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.956 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -45.73 -67.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ALA . 16.1 m -51.02 -63.04 1.26 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.471 1.107 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.431 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -40.34 -52.2 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 7.0 tp -59.11 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.72 -47.0 67.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.016 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.6 m -66.32 -65.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.428 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.659 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 6.5 t80 -37.71 -46.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -69.6 -46.64 65.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -58.08 -99.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.29 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 38.53 36.39 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 2.7 t 39.11 50.86 1.9 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.448 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -77.8 92.42 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pt -97.21 154.76 38.0 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 142.32 27.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.439 1.757 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 20.5 p-10 -58.75 122.02 12.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -146.81 -59.66 0.29 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.97 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 18.2 t-80 65.28 131.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -168.29 160.69 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.633 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -160.39 131.15 5.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.534 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 5.8 t-160 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.945 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 15' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.27 -63.61 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.483 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -41.85 -54.89 3.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.313 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.681 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -52.08 -64.58 0.77 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.643 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.407 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -43.37 -53.31 5.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.508 HG12 HE21 ' A' ' 23' ' ' GLN . 77.9 t -56.29 -48.67 79.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.261 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.483 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 4.3 mtp -51.72 -62.18 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.707 HG23 ' HB3' ' A' ' 35' ' ' ALA . 20.4 mt -40.12 -68.04 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -43.76 -53.59 5.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.508 HE21 HG12 ' A' ' 19' ' ' VAL . 10.1 mt-30 -50.43 -65.89 0.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.551 ' CD2' HD13 ' A' ' 50' ' ' LEU . 24.7 t80 -45.9 -35.12 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.142 . . . . 0.0 110.979 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.738 HG13 ' O ' ' A' ' 30' ' ' CYS . 99.1 t -72.64 -36.45 53.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.0 mt -75.41 -48.0 24.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.83 -46.04 74.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.832 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -73.89 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 119.61 36.75 0.82 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.738 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.3 m -111.65 -174.0 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.33 151.25 32.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.683 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -69.68 -36.0 75.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -61.4 -34.36 75.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 56.0 mm-40 -58.91 -50.31 74.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.718 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -40.92 -69.96 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -41.92 -64.57 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . 0.423 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 2.4 mm-40 -44.3 -55.22 5.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 42' ' ' ALA . 8.3 mp -55.53 -65.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.266 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 42' ' ' ALA . 27.9 mt -45.03 -62.69 1.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.87 -38.08 54.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.271 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 37' ' ' GLN . . . -86.55 11.4 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.404 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -140.24 27.43 2.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 53.33 20.71 2.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.4 m95 69.17 29.14 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 107.989 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.9 mm-40 -87.62 73.86 9.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.271 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 45' ' ' GLN . 6.0 t80 -36.4 -63.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -41.68 -62.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 62.8 m -59.06 -60.82 3.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.421 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -41.65 -51.49 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.551 HD13 ' CD2' ' A' ' 24' ' ' PHE . 3.2 tp -60.91 -51.0 71.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.1 t -52.26 -51.68 57.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.8 m -64.23 -64.99 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 110.437 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.832 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 11.4 t80 -37.75 -53.35 1.27 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.53 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 2.9 m-85 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 110.978 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -40.56 -61.12 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.24 -55.23 2.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.571 ' CD2' ' C ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -50.38 -63.99 0.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.58 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -48.04 -48.8 32.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 63.2 t -56.85 -46.44 83.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.8 mtp -54.93 -57.17 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 111.026 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.881 ' O ' HG23 ' A' ' 25' ' ' VAL . 11.1 mt -45.33 -67.83 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 t30 -43.15 -50.47 6.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.1 mt-30 -50.85 -70.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.411 ' CD2' HD13 ' A' ' 50' ' ' LEU . 13.7 t80 -43.67 -34.64 1.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.0 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.881 HG23 ' O ' ' A' ' 21' ' ' ILE . 30.1 t -72.59 -41.77 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.6 mt -71.6 -39.41 70.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -60.49 -53.2 60.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.255 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.657 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.91 -76.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 125.08 40.53 0.41 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.671 ' O ' HG13 ' A' ' 25' ' ' VAL . 23.6 p -106.78 -176.07 2.97 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.94 141.2 58.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -60.46 -21.8 62.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.08 -44.58 53.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 49.1 mt-30 -47.88 -52.81 17.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.664 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.28 -66.79 0.28 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 35' ' ' ALA . 6.6 tttt -39.62 -67.14 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -49.89 -68.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -40.4 -66.82 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.2 mt -41.75 -66.6 0.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -46.2 -56.63 5.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -54.73 -21.79 11.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.786 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -106.01 26.58 9.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.89 24.38 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.619 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.0 m95 68.71 26.69 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 108.04 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' C ' ' A' ' 46' ' ' PHE . 15.9 mm-40 -89.55 73.71 7.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.44 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.15 -57.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -44.14 -69.06 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 14.8 m -58.19 -57.99 10.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.431 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.786 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -52.94 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.442 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.9 tp -62.2 -51.19 68.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -47.44 -46.02 26.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.6 m -65.42 -68.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.657 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 10.0 t80 -38.02 -40.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.442 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LEU . 2.2 mt-10 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.6 -58.53 1.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.451 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -43.45 -58.07 2.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.717 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.67 -63.77 0.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.599 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -44.65 -55.95 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.9 t -51.76 -51.2 28.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.451 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 5.9 mtp -50.08 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.829 HG23 ' HB3' ' A' ' 35' ' ' ALA . 22.5 mt -40.12 -56.13 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -51.72 -54.47 28.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -49.8 -67.44 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.226 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -42.33 -50.12 5.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.807 HG13 ' O ' ' A' ' 30' ' ' CYS . 90.5 t -57.94 -37.67 62.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.8 mt -73.36 -52.89 12.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.8 -58.53 2.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.714 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -77.73 -70.65 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 119.29 39.23 0.69 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.103 . . . . 0.0 111.035 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.807 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.0 OUTLIER -110.49 -172.73 2.09 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.258 -1.015 . . . . 0.0 108.258 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.56 164.95 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.68 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -84.4 -56.42 3.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -47.04 -42.04 17.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 84.1 mm-40 -46.62 -55.22 8.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.829 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.26 -59.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -41.69 -70.15 0.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -45.07 -68.8 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.549 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.5 mp -40.67 -63.44 0.65 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.469 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.1 mt -48.84 -66.37 0.41 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.454 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.3 -64.15 0.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.33 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.91 -23.37 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -99.1 27.28 5.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.148 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' GLN . 1.5 m170 52.49 20.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.589 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.434 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 70.8 m95 69.48 32.66 3.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 108.058 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 46' ' ' PHE . 13.9 mt-30 -92.7 74.82 5.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.47 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.99 -60.95 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.961 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -41.83 -66.4 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.0 m -58.72 -58.22 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.402 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.22 -54.24 2.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.47 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.1 tp -61.4 -52.6 63.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.55 -46.16 48.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 34.3 m -66.22 -66.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.714 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 2.7 t80 -37.92 -47.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.981 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -63.06 -59.87 4.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -39.4 -57.01 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -40.47 -66.7 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.585 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -43.61 -56.14 3.89 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.331 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.499 HG12 ' OE1' ' A' ' 23' ' ' GLN . 76.4 t -50.37 -52.95 13.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.21 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.81 HG23 ' HB3' ' A' ' 35' ' ' ALA . 35.2 mt -40.3 -55.92 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -50.11 -50.83 47.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.499 ' OE1' HG12 ' A' ' 19' ' ' VAL . 0.0 OUTLIER -54.96 -63.49 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -44.85 -50.23 10.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.852 HG13 ' O ' ' A' ' 30' ' ' CYS . 65.7 t -59.51 -31.1 45.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -78.7 -58.73 3.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.87 -51.29 41.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.35 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.456 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -73.79 -66.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 108.38 29.27 4.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.852 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.8 m -106.34 -174.1 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.2 163.08 1.73 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.73 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -78.57 -45.24 22.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -55.32 -43.64 75.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 13.7 mm100 -46.09 -54.93 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.81 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -41.94 -63.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 15.6 ttpt -40.15 -66.78 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -49.23 -68.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -40.56 -66.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.7 mt -42.43 -66.54 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -46.18 -57.72 4.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 -179.932 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.07 -21.14 4.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.122 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.592 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.48 28.3 8.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.449 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.69 24.41 4.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.53 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.1 m95 68.86 26.75 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 108.021 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.9 mm-40 -88.93 74.46 8.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.477 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.57 -58.42 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 111.002 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -45.22 -56.39 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.1 m -66.35 -57.12 8.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.592 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.89 -52.18 7.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.335 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.477 HD22 ' HE1' ' A' ' 46' ' ' PHE . 7.4 tp -62.93 -60.12 3.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.5 t -44.56 -45.1 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 2.9 m -66.47 -68.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.456 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 14.4 t80 -37.61 -49.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.403 ' CD2' ' HG ' ' A' ' 50' ' ' LEU . 3.7 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.957 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.04 -61.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.402 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.89 -59.01 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 110.287 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.735 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -43.97 -69.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.627 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.412 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 7.1 tt0 -40.75 -54.46 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 76.2 t -50.86 -54.86 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.402 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 5.2 mtp -47.98 -65.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.813 HG23 ' HB3' ' A' ' 35' ' ' ALA . 34.2 mt -42.35 -60.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -47.36 -46.18 25.47 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 6.0 mt-30 -61.56 -66.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.317 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.41 ' HA ' ' CZ ' ' A' ' 46' ' ' PHE . 17.3 t80 -41.92 -47.07 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.787 HG21 ' HA ' ' A' ' 32' ' ' ALA . 72.4 t -59.19 -40.79 81.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.0 mt -72.27 -51.2 21.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -44.46 -56.74 4.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.693 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -78.43 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 131.18 43.29 0.18 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.744 ' O ' HG13 ' A' ' 25' ' ' VAL . 25.5 p -106.19 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.97 134.06 49.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.787 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -47.21 -39.94 15.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 34' ' ' GLN . 0.7 OUTLIER -58.72 -56.27 24.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' ASP . 68.4 mm-40 -38.88 -53.08 1.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.813 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.36 -65.3 0.42 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 35' ' ' ALA . 19.1 tttt -40.04 -63.83 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -51.22 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.459 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.4 mp -40.43 -62.51 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.481 HD12 HG12 ' A' ' 21' ' ' ILE . 9.9 mt -46.4 -66.82 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.0 OUTLIER -45.38 -60.52 2.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.99 -20.59 6.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.662 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -105.08 25.89 9.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.8 OUTLIER 53.3 22.61 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.59 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.402 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.7 m95 69.52 28.9 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 107.975 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.428 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.3 mm-40 -89.46 74.23 7.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.341 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.463 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.67 -58.74 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.424 1.077 . . . . 0.0 111.006 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -44.37 -68.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 49' ' ' ALA . 21.3 m -55.77 -60.98 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.662 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.57 -55.26 2.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.463 HD22 ' HE1' ' A' ' 46' ' ' PHE . 9.9 tp -59.65 -47.09 87.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.0 t -54.73 -52.82 61.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 109.968 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 25.1 m -59.64 -65.05 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.375 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.693 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 3.8 t80 -37.53 -40.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.991 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 111.011 -179.993 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.347 -0.242 . . . . 0.0 110.347 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' ARG . 1.2 mp -42.21 -61.86 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.412 ' NE ' ' HG3' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.76 -58.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.308 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.722 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.2 OUTLIER -46.06 -69.96 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.577 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -40.16 -59.75 1.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 96.2 t -49.87 -55.05 5.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG3' ' NE ' ' A' ' 16' ' ' ARG . 6.1 mtp -45.81 -66.59 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.118 . . . . 0.0 111.028 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.954 ' O ' HG23 ' A' ' 25' ' ' VAL . 20.9 mt -40.07 -63.77 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -47.54 -52.21 18.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 9.5 mt-30 -48.48 -71.02 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.44 ' CD2' HD13 ' A' ' 50' ' ' LEU . 5.4 t80 -42.36 -39.07 2.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.954 HG23 ' O ' ' A' ' 21' ' ' ILE . 39.4 t -67.85 -42.67 86.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.317 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.1 mt -71.28 -33.6 69.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.07 67.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.626 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -89.41 -78.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 128.2 42.21 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.667 ' O ' HG13 ' A' ' 25' ' ' VAL . 31.6 p -109.34 179.73 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.332 -0.988 . . . . 0.0 108.332 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.31 136.43 57.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.44 -27.98 58.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.5 -44.68 77.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 35' ' ' ALA . 65.2 mt-30 -48.35 -54.3 14.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 0.0 110.344 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.724 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.23 -66.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 14.1 ttpp -40.09 -65.76 0.37 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.66 -68.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.349 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -40.19 -67.25 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.4 mt -41.08 -66.66 0.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.345 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER -46.19 -57.88 4.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 110.318 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.41 -21.02 5.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.513 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.07 27.94 8.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.75 24.08 4.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.635 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.4 m95 68.88 26.85 5.77 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.54 75.45 8.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.427 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.3 OUTLIER -34.22 -63.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . 0.412 ' HA ' ' OE1' ' A' ' 47' ' ' GLU . 2.1 mm-40 -40.05 -65.75 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.9 m -58.87 -57.14 14.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.341 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.513 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -42.16 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.569 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.7 tp -59.76 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -43.28 -41.61 4.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.984 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 2.9 m -68.62 -66.79 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.626 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.9 t80 -43.52 -46.27 6.89 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.4 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.957 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.63 -66.94 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -38.94 -57.88 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.736 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -48.99 -67.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -43.0 -57.78 2.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.5 t -47.31 -54.03 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.6 mtp -49.41 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.796 HG23 ' HB3' ' A' ' 35' ' ' ALA . 29.1 mt -42.39 -61.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.5 t30 -46.8 -48.63 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.5 mt-30 -56.09 -66.5 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.455 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 8.3 t80 -43.81 -47.83 8.15 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.741 HG21 ' HA ' ' A' ' 32' ' ' ALA . 64.5 t -59.57 -38.44 75.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.9 mt -72.87 -44.87 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -52.64 -52.56 55.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.501 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -85.23 -73.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 120.41 42.42 0.5 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.512 1.132 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.741 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.1 m -112.3 -176.72 2.99 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.439 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -57.71 134.59 56.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.741 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -54.36 -40.13 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 34' ' ' GLN . 1.0 OUTLIER -53.48 -54.56 35.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.439 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 81.4 mm-40 -38.79 -54.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.796 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.67 -65.64 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.7 ttmt -39.99 -65.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -51.56 -68.46 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.434 HD23 ' HB2' ' A' ' 53' ' ' PHE . 5.8 mp -39.75 -64.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.468 HD12 HG12 ' A' ' 21' ' ' ILE . 12.6 mt -44.64 -66.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.3 OUTLIER -45.66 -58.74 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.68 -21.04 6.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.42 27.18 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.479 ' N ' ' ND1' ' A' ' 43' ' ' HIS . 0.0 OUTLIER 53.66 24.24 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.589 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.3 m95 68.6 27.07 6.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 108.042 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.37 75.1 8.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.442 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.36 -63.16 0.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.978 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -42.05 -66.57 0.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.8 m -54.46 -52.73 60.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.455 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -47.02 -62.76 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.467 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 10.2 tp -53.69 -55.54 25.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -47.7 -45.15 28.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.001 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 m -71.38 -66.3 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.393 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.501 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 7.8 t80 -37.44 -36.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 111.034 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.467 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.3 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.033 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' ARG . 2.3 tp -40.94 -66.0 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.06 -55.98 1.5 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.698 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.85 -68.82 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.658 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.405 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 3.1 tt0 -41.54 -55.11 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.155 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -49.59 -55.95 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.9 mtp -46.87 -66.47 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 111.026 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.797 HG23 ' HB3' ' A' ' 35' ' ' ALA . 42.2 mt -41.17 -64.32 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.1 t30 -42.04 -46.33 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.456 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -61.07 -67.14 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.356 179.945 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -42.12 -45.33 3.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.025 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.667 HG13 ' O ' ' A' ' 30' ' ' CYS . 85.3 t -61.21 -40.79 87.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.5 mt -72.09 -47.34 52.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.337 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.56 -52.03 32.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.612 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -87.78 -77.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 125.79 40.76 0.37 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.981 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.667 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.8 m -108.87 177.56 4.73 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.577 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.0 128.63 36.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.65 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -43.29 -40.59 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -53.72 -52.15 61.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.577 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 64.7 mm-40 -40.17 -55.82 2.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.797 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.57 -67.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.415 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.5 ttpp -39.61 -69.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -46.83 -69.12 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.3 mp -39.89 -66.42 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.7 mt -44.12 -66.32 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.264 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.0 OUTLIER -44.68 -59.89 2.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.94 -23.26 6.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.507 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -103.35 27.84 6.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.456 ' ND1' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER 53.6 24.04 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.64 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 72.0 m95 68.8 27.65 5.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 108.001 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.424 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.4 mm-40 -89.05 74.65 8.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.424 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.75 -63.43 0.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.8 mt-10 -40.48 -68.49 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.34 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 54.9 m -55.28 -57.78 10.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.386 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.507 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -42.32 -57.95 2.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.527 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 7.7 tp -58.52 -54.86 42.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.24 -47.35 18.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.6 m -67.66 -67.13 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.394 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.612 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 6.5 t80 -37.72 -45.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.527 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.4 m-85 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 111.048 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ARG . 0.9 OUTLIER -47.26 -67.23 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.04 -58.83 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.689 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -43.86 -65.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.572 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -44.81 -56.15 4.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.8 t -49.07 -52.84 9.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 21' ' ' ILE . 4.9 mtp -49.76 -67.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.863 HG23 ' HB3' ' A' ' 35' ' ' ALA . 40.4 mt -40.2 -55.64 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.3 t-20 -49.0 -52.05 27.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.4 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.4 mt-30 -56.67 -60.14 3.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.253 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.452 ' HA ' ' CZ ' ' A' ' 46' ' ' PHE . 7.9 t80 -46.99 -48.27 21.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 111.027 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.878 HG13 ' O ' ' A' ' 30' ' ' CYS . 99.1 t -61.99 -29.96 47.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.436 HD23 ' HA ' ' A' ' 26' ' ' LEU . 12.7 mt -78.85 -59.54 2.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.1 -49.75 30.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.593 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -75.41 -65.17 0.92 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 105.93 31.36 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.878 ' O ' HG13 ' A' ' 25' ' ' VAL . 13.9 m -110.28 -175.96 2.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -51.87 164.61 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.729 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -82.18 -58.53 2.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -44.47 -43.77 8.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 79.2 mm-40 -46.32 -55.23 7.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.863 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.4 -61.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 8.2 tttt -40.2 -62.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -52.62 -68.79 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.448 HD23 ' HB2' ' A' ' 53' ' ' PHE . 5.9 mp -40.41 -61.33 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.489 HD12 HG12 ' A' ' 21' ' ' ILE . 11.3 mt -46.73 -66.77 0.35 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.2 tt0 -46.22 -57.39 4.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.61 -21.23 6.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.657 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -107.25 27.41 9.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.62 24.34 4.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 109.552 179.955 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.3 m95 68.93 26.96 5.66 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.94 -1.134 . . . . 0.0 107.94 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.56 74.23 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.456 ' HE1' HD22 ' A' ' 50' ' ' LEU . 1.0 OUTLIER -34.81 -63.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.998 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.0 mm-40 -42.48 -65.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 9.9 m -55.78 -60.78 2.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.402 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.657 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -56.89 2.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.569 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 6.5 tp -51.8 -58.63 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.8 m -49.38 -46.07 46.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 m -63.95 -59.38 4.57 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 110.424 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.593 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 8.0 t80 -47.45 -39.14 15.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 111.014 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.86 -65.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.61 -56.5 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.364 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.688 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -46.99 -67.76 0.25 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.629 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -45.03 -48.18 11.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.34 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.444 HG12 HE21 ' A' ' 23' ' ' GLN . 51.8 t -56.79 -47.1 83.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.2 mtp -55.96 -65.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 111.025 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.872 HG23 ' HB3' ' A' ' 35' ' ' ALA . 44.4 mt -40.66 -63.73 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -44.02 -49.15 8.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.444 HE21 HG12 ' A' ' 19' ' ' VAL . 7.7 mt-30 -56.98 -65.42 0.62 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 110.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.523 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 25.5 t80 -46.16 -39.48 9.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.965 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.689 HG21 ' HA ' ' A' ' 32' ' ' ALA . 85.0 t -67.7 -36.39 75.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.8 mt -75.77 -55.07 5.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -46.97 -43.76 19.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.521 ' HB1' ' HE2' ' A' ' 53' ' ' PHE . . . -90.8 -78.6 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 124.99 40.35 0.42 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.148 . . . . 0.0 110.979 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.579 ' O ' HG13 ' A' ' 25' ' ' VAL . 17.8 p -106.62 -169.48 1.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.61 136.26 51.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.37 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.689 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -50.83 -47.42 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 13.6 t0 -55.48 -49.05 73.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.5 tp60 -40.23 -59.55 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.241 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.872 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.62 -59.53 1.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -40.65 -61.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.54 -66.58 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.401 HD21 ' CD1' ' A' ' 53' ' ' PHE . 5.2 mp -40.44 -62.63 0.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.543 HD12 HG12 ' A' ' 21' ' ' ILE . 12.1 mt -45.03 -66.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.21 -57.63 4.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.85 -20.84 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.4 26.55 10.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.407 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 0.4 OUTLIER 53.95 23.67 4.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.565 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.6 m95 69.37 26.69 5.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.021 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.419 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.8 mm-40 -88.21 74.62 8.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.419 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.19 -63.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -42.2 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 18.9 m -51.88 -53.44 40.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.379 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.8 -58.27 3.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.523 HD12 ' CZ ' ' A' ' 24' ' ' PHE . 3.7 tp -54.85 -52.11 63.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.5 m -51.11 -49.45 60.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.2 m -65.76 -67.03 0.47 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.165 . . . . 0.0 110.415 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.521 ' HE2' ' HB1' ' A' ' 28' ' ' ALA . 17.7 t80 -37.95 -37.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.421 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 4.7 m-85 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 111.011 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.1 tp -40.77 -61.97 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.94 -60.67 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.571 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -41.17 -66.17 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.603 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -45.69 -51.22 12.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 82.0 t -53.22 -51.15 42.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.3 mtp -51.51 -63.88 0.99 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.893 HG23 ' HB3' ' A' ' 35' ' ' ALA . 19.1 mt -40.24 -68.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 21' ' ' ILE . 2.2 t-20 -39.4 -51.0 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.1 mt-30 -54.51 -65.6 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.469 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 20.0 t80 -45.94 -41.09 11.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.917 HG13 ' O ' ' A' ' 30' ' ' CYS . 45.1 t -66.28 -33.8 65.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.2 mt -78.49 -52.16 8.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -58.75 -57.01 14.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 24' ' ' PHE . . . -67.42 -69.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.48 25.64 3.96 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.917 ' O ' HG13 ' A' ' 25' ' ' VAL . 25.4 p -101.66 -175.94 3.0 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.807 ' HB3' ' CG ' ' A' ' 34' ' ' GLN . . . -57.68 164.88 1.86 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.723 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -75.34 -64.82 0.98 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -50.03 -32.87 16.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.807 ' CG ' ' HB3' ' A' ' 31' ' ' ALA . 44.0 mm-40 -57.1 -40.21 76.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.893 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -59.66 -28.24 67.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.0 tttm -70.93 -71.33 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . 0.414 ' NE2' ' OE1' ' A' ' 34' ' ' GLN . 8.8 pt20 -42.14 -55.98 3.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.441 HD12 ' HA ' ' A' ' 38' ' ' LEU . 3.2 tp -50.43 -66.39 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 42' ' ' ALA . 21.5 mt -42.03 -66.15 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -41.23 -59.85 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.87 -34.11 39.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -92.43 25.55 2.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.77 23.61 3.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.462 1.101 . . . . 0.0 109.622 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 69.8 m95 68.87 27.22 5.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.042 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.8 mm-40 -87.99 73.25 9.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.634 ' HE1' HD22 ' A' ' 50' ' ' LEU . 2.0 t80 -36.34 -59.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -44.14 -61.05 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 2.3 m -59.98 -55.38 34.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -46.51 -58.45 3.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.634 HD22 ' HE1' ' A' ' 46' ' ' PHE . 6.3 tp -58.96 -56.88 16.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 10.7 t -44.73 -50.01 10.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 21.9 m -68.16 -66.15 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.423 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 35.6 t80 -37.6 -36.64 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.526 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 3.1 m-85 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.987 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.1 -65.29 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.65 -55.04 4.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.555 ' HB3' ' CZ3' ' A' ' 44' ' ' TRP . 47.9 m170 -44.42 -65.22 0.54 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.586 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.14 -60.21 2.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.2 t -41.74 -61.42 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.86 -55.82 6.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.972 HG23 ' HB3' ' A' ' 35' ' ' ALA . 88.0 mt -44.25 -61.07 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -50.9 -53.24 34.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' LEU . 11.2 mt-30 -48.77 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.409 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 6.9 t80 -42.66 -49.67 5.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 21' ' ' ILE . 60.5 t -57.82 -38.56 66.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.6 mt -73.09 -43.4 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -56.02 -49.53 73.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -88.7 -77.94 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 126.02 41.13 0.35 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.572 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -107.25 -168.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.88 136.66 57.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.674 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -53.85 -60.53 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 24.7 m-20 -43.1 -49.55 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.0 OUTLIER -38.73 -59.92 0.89 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 110.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.972 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.72 -56.97 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -42.01 -61.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -54.97 -68.77 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.509 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.1 mp -40.15 -62.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . 10.1 mt -43.99 -66.18 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.61 -55.62 7.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.47 -21.91 7.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.502 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.96 27.66 9.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.412 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 11.3 m80 53.55 23.29 3.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.649 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.555 ' CZ3' ' HB3' ' A' ' 17' ' ' HIS . 65.4 m95 71.14 28.5 3.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.6 mm-40 -90.81 82.18 5.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.521 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.9 OUTLIER -36.81 -62.21 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.939 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -42.19 -69.37 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 15.5 m -53.18 -56.92 12.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.502 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -44.25 -60.23 2.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.521 HD22 ' HE1' ' A' ' 46' ' ' PHE . 6.8 tp -57.91 -61.64 2.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.32 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.6 m -41.22 -42.79 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.035 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.1 m -71.13 -68.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.43 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.509 ' HB2' HD23 ' A' ' 38' ' ' LEU . 13.6 t80 -37.65 -41.19 0.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 111.013 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.443 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.47 -61.97 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.07 -57.68 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -44.35 -65.18 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.641 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -57.04 4.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.5 t -49.84 -51.22 16.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -50.93 -67.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.916 ' O ' HG23 ' A' ' 25' ' ' VAL . 34.7 mt -40.14 -66.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.9 OUTLIER -40.03 -57.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -49.13 -60.47 2.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 9.1 t80 -45.91 -33.37 3.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.916 HG23 ' O ' ' A' ' 21' ' ' ILE . 2.5 t -73.61 -41.29 55.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.4 mt -71.58 -42.78 67.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.67 -52.36 62.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.691 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.8 -76.07 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.256 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.87 40.4 0.49 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.48 1.113 . . . . 0.0 110.943 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.645 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -116.59 -176.6 3.0 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.97 160.95 1.8 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.1 -47.31 11.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -43.63 -40.1 3.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 54.6 mm-40 -59.69 -52.48 65.31 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.797 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.51 -62.68 0.74 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 21.6 tttt -45.24 -67.33 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -47.44 -66.63 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.453 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.3 mp -41.34 -67.67 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.6 mt -42.32 -66.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.484 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.5 tt0 -45.18 -59.97 2.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.276 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.33 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -105.87 32.23 4.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.453 ' N ' ' O ' ' A' ' 40' ' ' GLN . 3.2 m-70 50.61 22.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.605 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.484 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.7 m95 69.43 35.02 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.481 ' N ' ' O ' ' A' ' 42' ' ' ALA . 12.9 mt-30 -95.22 74.88 3.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.334 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.468 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.47 -57.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -45.15 -68.75 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.7 m -57.16 -55.28 36.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.467 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.98 -56.87 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.468 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.6 tp -57.77 -51.29 70.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.2 t -46.33 -54.75 8.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.987 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 4.9 m -58.52 -68.38 0.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.445 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.691 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 4.7 t80 -37.61 -42.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.982 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.46 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.944 -179.93 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.305 -0.258 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.0 tp -43.47 -63.32 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -57.66 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -46.86 -67.59 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 109.598 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -44.66 -48.94 10.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -55.56 -48.99 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.5 mtp -54.35 -66.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.809 HG23 ' HB3' ' A' ' 35' ' ' ALA . 42.5 mt -40.88 -65.56 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -41.77 -47.44 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -59.91 -66.66 0.48 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.451 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 9.1 t80 -43.2 -44.0 4.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.704 HG21 ' HA ' ' A' ' 32' ' ' ALA . 63.9 t -62.65 -39.1 83.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.343 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.6 mt -73.55 -47.27 42.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -47.99 -53.65 15.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.607 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -88.49 -79.55 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.28 42.92 0.2 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.673 ' O ' HG13 ' A' ' 25' ' ' VAL . 26.2 p -107.58 -177.66 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.505 ' HB3' ' HG3' ' A' ' 34' ' ' GLN . . . -60.23 131.01 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.704 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -50.64 -29.42 11.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.0 -47.3 68.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.505 ' HG3' ' HB3' ' A' ' 31' ' ' ALA . 63.0 mt-30 -45.99 -51.58 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.809 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.42 -65.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 35' ' ' ALA . 12.8 ttpp -40.31 -68.94 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.43 -68.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.29 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.481 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.3 mp -40.22 -62.53 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.7 mt -49.4 -66.54 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.42 -61.31 1.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.84 -24.92 10.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -100.6 27.47 5.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.55 23.57 3.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 109.614 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.7 m95 68.94 27.44 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.423 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.4 mm-40 -87.67 74.79 9.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.329 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.423 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.78 -58.98 0.49 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -44.9 -61.01 1.77 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m -61.27 -56.21 23.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.414 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.451 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -44.66 -56.49 4.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.486 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 7.2 tp -60.01 -54.08 50.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 16.6 t -48.16 -43.82 31.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.029 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 18.9 m -69.15 -67.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.433 179.941 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.607 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.5 t80 -37.47 -49.5 1.04 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.486 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 6.3 m-85 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.038 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.3 mt-10 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.1 tp -40.54 -63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -38.91 -58.6 1.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.332 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.66 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -45.28 -66.06 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.638 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -45.19 -56.55 4.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 69.7 t -47.44 -53.81 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.36 -66.27 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.834 HG23 ' HB3' ' A' ' 35' ' ' ALA . 47.6 mt -40.71 -58.02 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.33 -47.45 62.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.9 mt-30 -57.26 -66.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.453 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 7.8 t80 -43.37 -48.81 7.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 111.041 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.739 HG23 ' O ' ' A' ' 21' ' ' ILE . 60.7 t -60.57 -35.41 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.287 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.9 mt -74.22 -45.14 50.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -53.85 -47.22 71.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -90.35 -76.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.56 41.13 0.47 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.522 1.139 . . . . 0.0 110.962 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.688 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.2 m -110.98 -174.16 2.41 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.523 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.55 136.11 54.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.704 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -58.71 -41.27 85.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.95 -52.22 61.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.523 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 15.8 mm100 -39.35 -54.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.834 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.63 -65.31 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.5 tttt -39.99 -66.53 0.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.316 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.03 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.402 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.1 mp -39.81 -64.82 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.5 mt -44.48 -66.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.9 OUTLIER -45.57 -59.34 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.329 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 -20.76 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.47 27.85 8.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.37 23.53 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.628 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.401 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.8 m95 69.13 28.33 5.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.2 mm-40 -88.98 75.11 8.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.511 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.9 OUTLIER -34.36 -63.54 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 111.046 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -41.65 -65.67 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.7 m -55.65 -55.83 27.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.453 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -43.89 -60.33 1.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.513 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 9.1 tp -55.68 -61.31 2.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.15 -48.4 4.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 110.01 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 20.8 m -66.71 -68.06 0.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.402 ' HB2' HD23 ' A' ' 38' ' ' LEU . 17.3 t80 -38.19 -45.99 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.03 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.513 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.147 . . . . 0.0 110.99 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.4 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.3 mp -40.38 -62.08 0.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.435 1.084 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.427 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.22 -57.57 1.69 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.719 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.93 -67.49 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 109.593 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.93 -51.86 5.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.7 t -55.07 -49.61 70.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.427 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -52.5 -65.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 111.01 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.009 ' O ' HG23 ' A' ' 25' ' ' VAL . 23.9 mt -40.24 -66.71 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -40.52 -56.54 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 4.4 mt-30 -48.77 -69.4 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -44.09 -29.64 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 1.009 HG23 ' O ' ' A' ' 21' ' ' ILE . 18.9 t -79.07 -41.45 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.8 mt -71.76 -34.66 69.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.37 -51.25 46.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -79.32 -71.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 115.8 34.55 1.38 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.638 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.3 m -111.21 177.4 4.67 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -49.65 153.23 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -76.01 -49.17 18.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -50.37 -28.6 8.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -65.57 -53.42 42.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.262 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.781 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.96 -60.39 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 20.7 tttt -43.55 -65.48 0.49 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -46.92 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -42.73 -67.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.4 mt -41.15 -67.09 0.27 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -45.86 -59.12 2.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.38 -21.62 3.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.483 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -106.6 31.15 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.356 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.43 ' N ' ' O ' ' A' ' 40' ' ' GLN . 45.5 m80 50.94 22.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.421 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 69.87 34.02 2.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 0.0 108.019 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.483 ' N ' ' O ' ' A' ' 42' ' ' ALA . 13.2 mt-30 -94.45 75.15 3.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.533 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.5 OUTLIER -34.41 -63.39 0.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -40.5 -69.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.2 m -55.01 -57.24 12.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -42.11 -57.82 2.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.533 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.6 tp -57.96 -49.08 78.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.3 m -52.81 -44.37 66.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.127 . . . . 0.0 110.023 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.7 m -66.45 -67.83 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.379 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 21.6 t80 -37.59 -50.19 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.447 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.5 m-85 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -60.17 -57.96 10.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 2.5 tmt_? -43.15 -53.68 4.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.261 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.674 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -49.51 -66.71 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.596 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -45.08 -58.46 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.6 t -46.41 -53.41 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.4 mtp -49.72 -67.18 0.28 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 111.044 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.935 HG23 ' HB3' ' A' ' 35' ' ' ALA . 44.3 mt -40.16 -49.94 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -55.6 -50.78 69.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -55.75 -61.9 2.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 110.281 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.499 ' CD1' HD13 ' A' ' 50' ' ' LEU . 15.8 t80 -44.68 -50.88 9.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.844 HG13 ' O ' ' A' ' 30' ' ' CYS . 58.8 t -60.87 -30.01 46.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -77.43 -55.71 5.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -51.54 -51.41 55.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.236 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.544 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -75.44 -70.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.23 25.33 4.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.562 1.164 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.844 ' O ' HG13 ' A' ' 25' ' ' VAL . 2.3 m -100.17 -172.72 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 162.36 3.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.743 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -78.79 -56.59 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -44.59 -46.1 9.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 45.2 mm-40 -44.9 -55.84 5.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.131 . . . . 0.0 110.287 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.935 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.41 -61.31 0.93 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.6 ttpp -40.22 -61.58 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.6 OUTLIER -55.89 -66.91 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' GLN . 5.7 mp -39.96 -61.46 0.86 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.513 HD12 HG12 ' A' ' 21' ' ' ILE . 11.7 mt -47.08 -66.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.91 -57.46 4.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.54 -21.46 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.64 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -107.25 27.14 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.79 24.37 4.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.593 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.5 m95 68.86 26.63 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.441 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.7 mm-40 -88.7 73.5 8.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.455 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 1.2 t80 -34.34 -63.26 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.416 1.072 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.39 -62.89 0.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.6 m -58.67 -60.84 3.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.64 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.64 -55.17 2.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.499 HD13 ' CD1' ' A' ' 24' ' ' PHE . 4.4 tp -54.14 -57.27 11.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -49.04 -48.85 43.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.992 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 11.9 m -62.65 -65.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.402 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.544 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 9.6 t80 -38.93 -58.3 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.987 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.11 -62.16 0.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.43 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.21 -59.01 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.708 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -44.26 -68.15 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.636 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.409 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 5.1 tt0 -40.87 -56.61 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 85.2 t -50.17 -55.23 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.43 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.4 mtp -46.72 -66.54 0.39 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.915 ' O ' HG23 ' A' ' 25' ' ' VAL . 28.4 mt -40.11 -64.2 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.7 OUTLIER -39.69 -59.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -48.1 -59.61 3.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -45.8 -36.48 5.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.984 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.915 HG23 ' O ' ' A' ' 21' ' ' ILE . 2.5 t -70.06 -41.21 79.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.422 HD23 ' HA ' ' A' ' 26' ' ' LEU . 9.3 mt -71.58 -46.76 58.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.326 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.71 -54.4 15.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.665 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.25 -76.38 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 123.83 39.98 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.548 1.155 . . . . 0.0 111.003 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.614 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -115.92 -177.45 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.36 158.32 2.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.08 -45.61 16.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.59 -41.07 6.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 63.1 mm-40 -58.43 -51.33 70.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.762 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.54 -66.16 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.118 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 5.6 ttpp -41.98 -70.41 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.256 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -45.26 -67.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 110.289 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.514 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.8 mp -40.48 -66.74 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.3 mt -45.65 -66.8 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.493 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.3 tt0 -42.96 -63.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -50.86 -25.24 4.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.342 179.923 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.533 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -100.53 31.82 3.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.469 ' N ' ' O ' ' A' ' 40' ' ' GLN . 6.1 m-70 50.11 22.36 0.92 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.493 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.6 m95 69.22 37.0 2.2 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.57 73.83 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.557 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.22 -59.25 0.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -45.4 -68.23 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.6 m -55.8 -61.99 2.0 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.533 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.89 -54.78 2.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.557 HD22 ' HE1' ' A' ' 46' ' ' PHE . 13.2 tp -57.9 -51.13 70.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.93 -53.88 17.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 29.1 m -57.58 -67.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.665 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 1.1 t80 -37.58 -37.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 111.009 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tp -42.75 -65.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.56 -57.09 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.59 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -47.98 -63.89 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.588 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -50.26 -52.54 35.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.6 t -49.96 -49.67 20.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.1 mtp -53.19 -59.65 4.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.444 1.09 . . . . 0.0 111.007 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 1.014 HG23 ' HB3' ' A' ' 35' ' ' ALA . 63.2 mt -44.62 -58.27 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -51.59 -48.57 63.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 10.0 mt-30 -56.32 -68.76 0.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 110.261 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 12.2 t80 -42.7 -43.29 3.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.789 HG21 ' HA ' ' A' ' 32' ' ' ALA . 97.8 t -63.42 -40.47 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.1 mt -72.26 -51.33 21.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.61 -55.08 4.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.714 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.76 -78.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.59 44.29 0.18 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.696 ' O ' HG13 ' A' ' 25' ' ' VAL . 8.1 p -106.99 -174.25 2.49 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.4 ' HB3' ' HB2' ' A' ' 34' ' ' GLN . . . -65.52 134.09 52.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.789 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -47.75 -61.38 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -44.21 -48.35 9.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.4 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -39.15 -58.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 1.014 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.24 -61.85 0.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 38.7 tttp -40.07 -59.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.9 OUTLIER -55.38 -68.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.27 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.47 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.0 mp -40.31 -65.06 0.44 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ALA . 9.5 mt -41.18 -67.15 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.8 OUTLIER -46.1 -57.93 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.71 -20.75 5.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.67 27.56 9.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.32 23.93 3.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.639 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.404 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 72.0 m95 69.09 27.95 5.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 107.982 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.434 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.6 mm-40 -89.27 73.55 8.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.289 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.518 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.24 -61.22 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -41.62 -65.47 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.3 m -58.48 -56.41 22.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.445 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.19 -56.5 3.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.552 ' HG ' ' CE1' ' A' ' 54' ' ' PHE . 9.7 tp -58.84 -55.08 39.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.87 -44.41 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 3.3 m -69.48 -68.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.388 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.714 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.9 t80 -38.06 -40.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . 0.552 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -41.51 -65.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.417 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.05 -58.48 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.704 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -45.34 -65.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.0 -57.47 3.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.0 t -47.99 -53.61 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.417 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.1 mtp -49.69 -65.78 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.963 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ILE . . . . . 0.804 ' O ' HG23 ' A' ' 25' ' ' VAL . 18.2 mt -40.16 -46.95 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -59.96 -56.0 27.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -50.06 -65.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.29 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.431 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 18.0 t80 -42.78 -53.31 4.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.944 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.805 HG21 ' HA ' ' A' ' 32' ' ' ALA . 87.3 t -57.78 -34.29 47.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.3 mt -73.63 -50.79 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.265 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.19 -54.88 11.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.659 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -79.13 -72.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 118.27 36.97 0.89 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.466 1.104 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' CYS . . . . . 0.73 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.0 OUTLIER -109.43 -170.54 1.67 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.472 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.63 153.83 9.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.805 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -76.3 -57.84 3.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.07 -43.25 6.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' GLN . . . . . 0.472 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 71.0 mm-40 -46.32 -54.42 8.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.804 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.22 -58.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.463 ' HE3' ' CD1' ' A' ' 21' ' ' ILE . 5.9 ttmt -40.44 -70.33 0.11 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -46.56 -68.68 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.495 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.2 mp -39.88 -65.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.3 mt -46.27 -66.78 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -43.65 -64.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.333 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.01 -21.98 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -102.94 30.58 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 40' ' ' GLN . 26.4 m80 50.04 22.08 0.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' TRP . . . . . 0.405 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 68.97 37.51 2.23 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.472 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.16 75.82 4.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' PHE . . . . . 0.433 ' C ' ' O ' ' A' ' 45' ' ' GLN . 7.0 t80 -35.03 -63.28 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.956 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -45.73 -67.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ALA . 16.1 m -51.02 -63.04 1.26 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.471 1.107 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . 0.431 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -40.34 -52.2 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 7.0 tp -59.11 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.72 -47.0 67.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.016 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.6 m -66.32 -65.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.428 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' PHE . . . . . 0.659 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 6.5 t80 -37.71 -46.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 179.997 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 56.67 108.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 109.995 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 54.5 p -80.9 141.45 34.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.963 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -51.17 -101.06 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.514 1.134 . . . . 0.0 110.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.4 t -148.52 -55.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.744 . . . . 0.0 109.965 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 14.9 t 61.41 123.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.561 1.163 . . . . 0.0 110.021 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 80.42 117.33 0.34 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.537 1.148 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.72 -55.67 1.22 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 111.006 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 33.2 p -152.76 167.47 28.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 18.4 m -48.1 123.89 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 p30 -117.57 139.48 50.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.3 ptm -85.99 56.69 4.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 53.7 t0 -57.63 -59.89 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.329 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 15' ' ' LEU . 0.3 OUTLIER -59.63 -58.43 8.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.274 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.2 mp -40.27 -63.61 0.6 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.483 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -41.85 -54.89 3.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 110.313 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.681 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -52.08 -64.58 0.77 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.643 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.407 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -43.37 -53.31 5.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.508 HG12 HE21 ' A' ' 23' ' ' GLN . 77.9 t -56.29 -48.67 79.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.261 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.483 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 4.3 mtp -51.72 -62.18 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.707 HG23 ' HB3' ' A' ' 35' ' ' ALA . 20.4 mt -40.12 -68.04 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 18.8 t-20 -43.76 -53.59 5.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.508 HE21 HG12 ' A' ' 19' ' ' VAL . 10.1 mt-30 -50.43 -65.89 0.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.551 ' CD2' HD13 ' A' ' 50' ' ' LEU . 24.7 t80 -45.9 -35.12 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.142 . . . . 0.0 110.979 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.738 HG13 ' O ' ' A' ' 30' ' ' CYS . 99.1 t -72.64 -36.45 53.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.0 mt -75.41 -48.0 24.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.83 -46.04 74.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.832 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -73.89 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 119.61 36.75 0.82 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.738 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.3 m -111.65 -174.0 2.37 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.33 151.25 32.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.683 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -69.68 -36.0 75.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -61.4 -34.36 75.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 56.0 mm-40 -58.91 -50.31 74.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.718 ' HB2' ' CG2' ' A' ' 25' ' ' VAL . . . -40.92 -69.96 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -41.92 -64.57 0.56 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . 0.423 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 2.4 mm-40 -44.3 -55.22 5.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 42' ' ' ALA . 8.3 mp -55.53 -65.77 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.266 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 42' ' ' ALA . 27.9 mt -45.03 -62.69 1.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.87 -38.08 54.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.271 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 37' ' ' GLN . . . -86.55 11.4 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.404 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -140.24 27.43 2.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 53.33 20.71 2.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.4 m95 69.17 29.14 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 107.989 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.9 mm-40 -87.62 73.86 9.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 110.271 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.403 ' C ' ' O ' ' A' ' 45' ' ' GLN . 6.0 t80 -36.4 -63.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.115 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -41.68 -62.17 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 62.8 m -59.06 -60.82 3.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.421 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -41.65 -51.49 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.551 HD13 ' CD2' ' A' ' 24' ' ' PHE . 3.2 tp -60.91 -51.0 71.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.1 t -52.26 -51.68 57.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.017 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.8 m -64.23 -64.99 0.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 110.437 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.832 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 11.4 t80 -37.75 -53.35 1.27 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.53 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 2.9 m-85 -54.41 -51.68 64.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 110.978 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -100.69 62.3 1.03 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.573 1.171 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -72.56 -59.88 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 37.4 p -73.29 60.34 0.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 174.68 86.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pt -99.61 155.74 36.15 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 58.99 5.1 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.523 1.801 . . . . 0.0 110.96 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 13.0 t-20 -45.01 147.35 0.69 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.123 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.04 -58.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 52.6 175.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.595 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t60 -170.07 72.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.567 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -40.07 127.14 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.586 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 58.4 t-80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.59 179.988 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -130.07 -58.67 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 0.778 . . . . 0.0 110.043 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 46.9 m 59.75 166.35 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -173.19 67.05 0.11 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.513 1.133 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 65.12 124.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 0.753 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 89.2 p -65.96 166.71 10.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 110.015 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -84.93 -102.94 0.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.466 1.104 . . . . 0.0 111.03 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -151.28 116.83 5.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 0.764 . . . . 0.0 110.996 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 32.6 p -44.6 148.64 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.155 . . . . 0.0 110.018 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 64.4 t -71.42 98.41 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -91.29 -56.1 3.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.84 81.24 7.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 111.007 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -93.38 -57.27 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 109.256 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -64.7 -56.37 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.294 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -40.56 -61.12 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.264 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.24 -55.23 2.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 110.32 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.571 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -50.38 -63.99 0.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.58 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -48.04 -48.8 32.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 63.2 t -56.85 -46.44 83.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.8 mtp -54.93 -57.17 12.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 111.026 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.881 ' O ' HG23 ' A' ' 25' ' ' VAL . 11.1 mt -45.33 -67.83 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 39.1 t30 -43.15 -50.47 6.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.1 mt-30 -50.85 -70.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.411 ' CD2' HD13 ' A' ' 50' ' ' LEU . 13.7 t80 -43.67 -34.64 1.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 111.0 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.881 HG23 ' O ' ' A' ' 21' ' ' ILE . 30.1 t -72.59 -41.77 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.6 mt -71.6 -39.41 70.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -60.49 -53.2 60.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.255 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.657 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.91 -76.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 125.08 40.53 0.41 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.472 1.108 . . . . 0.0 111.009 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.671 ' O ' HG13 ' A' ' 25' ' ' VAL . 23.6 p -106.78 -176.07 2.97 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.94 141.2 58.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -60.46 -21.8 62.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -74.08 -44.58 53.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.451 1.095 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 49.1 mt-30 -47.88 -52.81 17.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.278 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.664 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.28 -66.79 0.28 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.13 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 35' ' ' ALA . 6.6 tttt -39.62 -67.14 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -49.89 -68.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.261 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.3 mp -40.4 -66.82 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.454 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.2 mt -41.75 -66.6 0.33 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -46.2 -56.63 5.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -54.73 -21.79 11.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.786 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -106.01 26.58 9.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.89 24.38 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.619 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.0 m95 68.71 26.69 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 108.04 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.436 ' O ' ' C ' ' A' ' 46' ' ' PHE . 15.9 mm-40 -89.55 73.71 7.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.44 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.15 -57.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -44.14 -69.06 0.15 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 110.317 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 14.8 m -58.19 -57.99 10.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 110.431 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.786 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -52.94 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.442 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.9 tp -62.2 -51.19 68.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -47.44 -46.02 26.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.6 m -65.42 -68.43 0.36 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.657 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 10.0 t80 -38.02 -40.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.442 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -72.04 -57.12 4.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.028 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -54.46 -19.12 5.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.296 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 10.3 mm-40 -74.01 -56.96 4.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.266 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . 0.472 HG23 ' O ' ' A' ' 57' ' ' THR . 8.4 t -83.35 56.18 3.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.379 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -64.99 103.91 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.2 pp -52.43 152.19 6.61 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 94.22 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.549 1.815 . . . . 0.0 110.976 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 19.9 t-20 177.24 116.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.358 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 25.3 t -122.97 118.28 27.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.01 132.43 49.21 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.133 . . . . 0.0 109.622 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -174.11 160.24 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.62 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.468 ' CG ' ' O ' ' A' ' 65' ' ' HIS . 3.4 t-80 54.79 75.24 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.574 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -111.34 120.88 43.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 0.789 . . . . 0.0 109.961 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 38.4 m -142.35 114.63 8.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.65 119.85 3.65 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.464 1.102 . . . . 0.0 110.98 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.49 -58.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 0.794 . . . . 0.0 109.978 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.1 t 63.71 130.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -111.04 63.01 0.28 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.469 1.106 . . . . 0.0 110.989 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -151.23 86.82 1.36 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 0.778 . . . . 0.0 111.018 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 34.9 p -178.13 118.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.95 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.461 HG13 ' O ' ' A' ' 10' ' ' VAL . 11.2 p -63.08 115.68 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 33.9 t30 -159.55 -56.28 0.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.481 ' SD ' HD23 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -85.92 78.42 9.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 110.992 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 12.4 t0 -92.55 -56.63 2.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LEU . 2.2 mt-10 -66.57 -55.17 16.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.481 HD23 ' SD ' ' A' ' 12' ' ' MET . 1.2 mp -40.6 -58.53 1.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.451 ' CD ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -43.45 -58.07 2.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.301 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.717 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.67 -63.77 0.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.599 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -44.65 -55.95 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.325 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.9 t -51.76 -51.2 28.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.451 ' SD ' ' CD ' ' A' ' 16' ' ' ARG . 5.9 mtp -50.08 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.829 HG23 ' HB3' ' A' ' 35' ' ' ALA . 22.5 mt -40.12 -56.13 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -51.72 -54.47 28.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -49.8 -67.44 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.226 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -42.33 -50.12 5.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.807 HG13 ' O ' ' A' ' 30' ' ' CYS . 90.5 t -57.94 -37.67 62.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.8 mt -73.36 -52.89 12.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.8 -58.53 2.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.714 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -77.73 -70.65 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 119.29 39.23 0.69 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.103 . . . . 0.0 111.035 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.807 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.0 OUTLIER -110.49 -172.73 2.09 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.258 -1.015 . . . . 0.0 108.258 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.56 164.95 0.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.68 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -84.4 -56.42 3.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -47.04 -42.04 17.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 84.1 mm-40 -46.62 -55.22 8.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.829 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.26 -59.04 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -41.69 -70.15 0.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -45.07 -68.8 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.549 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.5 mp -40.67 -63.44 0.65 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.469 ' O ' ' N ' ' A' ' 42' ' ' ALA . 15.1 mt -48.84 -66.37 0.41 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.454 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.3 -64.15 0.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.33 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.91 -23.37 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -99.1 27.28 5.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.536 1.148 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.454 ' N ' ' O ' ' A' ' 40' ' ' GLN . 1.5 m170 52.49 20.94 1.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.438 1.086 . . . . 0.0 109.589 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.434 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 70.8 m95 69.48 32.66 3.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 108.058 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.421 ' O ' ' C ' ' A' ' 46' ' ' PHE . 13.9 mt-30 -92.7 74.82 5.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.47 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.99 -60.95 0.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 110.961 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -41.83 -66.4 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.0 m -58.72 -58.22 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.402 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.22 -54.24 2.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.47 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.1 tp -61.4 -52.6 63.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 109.289 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.55 -46.16 48.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' GLU . 34.3 m -66.22 -66.9 0.49 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.714 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 2.7 t80 -37.92 -47.11 1.03 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.645 ' O ' HG22 ' A' ' 57' ' ' THR . 3.3 m-85 -67.35 -41.47 85.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 52' ' ' THR . 3.9 tt0 -72.68 -18.42 61.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.59 1.181 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 52' ' ' THR . 2.6 mm-40 -106.45 75.94 1.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . 0.754 HG23 HG23 ' A' ' 59' ' ' ILE . 7.9 t -175.49 140.15 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -85.35 90.13 7.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.088 . . . . 0.0 109.289 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.754 HG23 HG23 ' A' ' 57' ' ' THR . 4.4 pt -91.98 156.2 42.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 106.78 2.34 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.507 1.793 . . . . 0.0 111.016 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 8.7 p30 -68.4 159.33 31.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 2.6 t -176.39 110.87 0.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.09 . . . . 0.0 109.993 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.39 99.76 10.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.62 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -173.34 149.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.608 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 19.8 p-80 -114.5 95.06 5.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 109.557 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 29.5 m170 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.58 -179.997 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.1 m -113.92 140.55 48.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 0.762 . . . . 0.0 110.005 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -108.92 121.42 45.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.024 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.09 159.32 31.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -150.07 136.85 19.26 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 0.733 . . . . 0.0 110.016 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 77.6 p -41.23 133.19 2.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -166.9 106.38 0.26 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.551 1.157 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 16.7 ptt? 38.52 50.5 1.55 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 0.735 . . . . 0.0 110.991 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 93.4 p -101.76 81.45 2.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.995 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 61.1 t -112.47 -51.87 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 10.4 p30 -154.43 168.23 27.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.456 ' CB ' ' HB2' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -152.94 148.72 27.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.961 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -43.63 -55.67 4.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -66.63 -25.81 66.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.456 ' HB2' ' CB ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -63.06 -59.87 4.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -39.4 -57.01 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -40.47 -66.7 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.585 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -43.61 -56.14 3.89 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 110.331 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.499 HG12 ' OE1' ' A' ' 23' ' ' GLN . 76.4 t -50.37 -52.95 13.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.21 -67.06 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.81 HG23 ' HB3' ' A' ' 35' ' ' ALA . 35.2 mt -40.3 -55.92 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -50.11 -50.83 47.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.499 ' OE1' HG12 ' A' ' 19' ' ' VAL . 0.0 OUTLIER -54.96 -63.49 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 11.6 t80 -44.85 -50.23 10.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.852 HG13 ' O ' ' A' ' 30' ' ' CYS . 65.7 t -59.51 -31.1 45.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -78.7 -58.73 3.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.87 -51.29 41.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.35 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.456 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -73.79 -66.55 0.69 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 108.38 29.27 4.28 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.852 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.8 m -106.34 -174.1 2.45 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.2 163.08 1.73 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.73 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -78.57 -45.24 22.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -55.32 -43.64 75.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 13.7 mm100 -46.09 -54.93 7.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.3 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.81 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -41.94 -63.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 15.6 ttpt -40.15 -66.78 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.292 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -49.23 -68.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.324 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.1 mp -40.56 -66.29 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 109.342 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.7 mt -42.43 -66.54 0.35 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -46.18 -57.72 4.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 -179.932 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.07 -21.14 4.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.122 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.592 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.48 28.3 8.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.449 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.69 24.41 4.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.53 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.1 m95 68.86 26.75 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 108.021 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.9 mm-40 -88.93 74.46 8.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.477 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.57 -58.42 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 111.002 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -45.22 -56.39 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.1 m -66.35 -57.12 8.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.398 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.592 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.89 -52.18 7.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.335 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.477 HD22 ' HE1' ' A' ' 46' ' ' PHE . 7.4 tp -62.93 -60.12 3.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 5.5 t -44.56 -45.1 9.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 2.9 m -66.47 -68.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.386 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.456 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 14.4 t80 -37.61 -49.15 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 110.978 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.403 ' CD2' ' HG ' ' A' ' 50' ' ' LEU . 3.7 m-85 -61.98 -47.06 86.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.957 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 24.4 mm-40 -59.87 -99.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 39.36 35.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . 0.416 HG23 ' O ' ' A' ' 57' ' ' THR . 10.5 t 39.01 43.4 0.77 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.118 . . . . 0.0 110.421 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -56.92 -26.97 60.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 20.8 pt -64.38 156.08 77.85 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.09 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 134.5 17.9 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.545 1.813 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 12.7 t-20 -157.36 -59.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.3 m 61.57 84.26 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.113 . . . . 0.0 110.005 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -69.39 171.14 9.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.599 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -97.86 -61.65 1.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 21.1 t-80 58.99 156.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 109.634 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.3 t-160 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 109.588 -179.979 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.7 m -121.54 162.55 20.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 0.746 . . . . 0.0 110.029 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.9 t -163.96 115.77 1.37 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.992 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.54 117.91 6.39 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.514 1.134 . . . . 0.0 110.96 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.82 94.8 0.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 0.781 . . . . 0.0 110.02 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.2 t 58.59 96.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 109.988 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 100.1 150.48 24.92 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 111.043 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . 0.425 ' O ' ' CG ' ' A' ' 8' ' ' MET . 2.8 ptp -112.76 56.28 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.77 . . . . 0.0 111.033 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 7.0 m -81.21 106.48 13.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.986 -179.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.4 m -53.63 120.19 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -100.95 151.66 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 33.3 mtm 44.75 77.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -94.82 -56.71 2.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 109.26 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -63.62 -56.53 15.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.04 -61.82 0.93 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.402 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.89 -59.01 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.103 . . . . 0.0 110.287 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.735 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -43.97 -69.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.627 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.412 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 7.1 tt0 -40.75 -54.46 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 76.2 t -50.86 -54.86 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.402 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 5.2 mtp -47.98 -65.46 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.813 HG23 ' HB3' ' A' ' 35' ' ' ALA . 34.2 mt -42.35 -60.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -47.36 -46.18 25.47 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.45 ' O ' ' N ' ' A' ' 26' ' ' LEU . 6.0 mt-30 -61.56 -66.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.317 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.41 ' HA ' ' CZ ' ' A' ' 46' ' ' PHE . 17.3 t80 -41.92 -47.07 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.787 HG21 ' HA ' ' A' ' 32' ' ' ALA . 72.4 t -59.19 -40.79 81.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.0 mt -72.27 -51.2 21.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -44.46 -56.74 4.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.693 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -84.36 -78.43 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 131.18 43.29 0.18 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.517 1.136 . . . . 0.0 110.977 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.744 ' O ' HG13 ' A' ' 25' ' ' VAL . 25.5 p -106.19 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.97 134.06 49.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.787 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -47.21 -39.94 15.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 34' ' ' GLN . 0.7 OUTLIER -58.72 -56.27 24.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' ASP . 68.4 mm-40 -38.88 -53.08 1.74 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.813 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.36 -65.3 0.42 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 35' ' ' ALA . 19.1 tttt -40.04 -63.83 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.254 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -51.22 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.295 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.459 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.4 mp -40.43 -62.51 0.76 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.481 HD12 HG12 ' A' ' 21' ' ' ILE . 9.9 mt -46.4 -66.82 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.0 OUTLIER -45.38 -60.52 2.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.99 -20.59 6.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.662 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -105.08 25.89 9.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.8 OUTLIER 53.3 22.61 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.59 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.402 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.7 m95 69.52 28.9 4.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 107.975 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.428 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.3 mm-40 -89.46 74.23 7.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.341 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.463 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.67 -58.74 0.49 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.424 1.077 . . . . 0.0 111.006 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 6.3 mt-10 -44.37 -68.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 49' ' ' ALA . 21.3 m -55.77 -60.98 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.453 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.662 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.57 -55.26 2.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.463 HD22 ' HE1' ' A' ' 46' ' ' PHE . 9.9 tp -59.65 -47.09 87.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 35.0 t -54.73 -52.82 61.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.084 . . . . 0.0 109.968 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 25.1 m -59.64 -65.05 0.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.375 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.693 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 3.8 t80 -37.53 -40.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.991 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.49 -59.56 3.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 0.0 111.011 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -88.83 61.35 5.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 28.2 mt-10 -95.28 72.28 3.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 110.311 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 47.6 p -121.29 73.15 1.02 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.392 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.1 t30 177.63 103.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pp -79.41 156.4 76.01 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -55.67 0.07 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.44 1.758 . . . . 0.0 110.977 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -161.26 141.34 10.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.4 m 64.82 118.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 27.7 t60 -75.49 72.6 2.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.629 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 37.9 t60 -106.05 174.58 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.625 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.4 t-160 66.11 162.14 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.624 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 8.4 m170 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.574 -179.972 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.8 t -110.46 118.48 36.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 0.788 . . . . 0.0 109.995 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 48.4 t -169.8 136.17 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.99 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 178.38 122.22 0.74 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 82.2 p -154.65 156.79 37.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 0.777 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -169.2 147.36 3.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.018 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.98 177.66 19.14 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -42.11 153.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 0.736 . . . . 0.0 111.007 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 21.8 p -84.51 79.63 9.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.2 m -142.51 176.62 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 15.8 t-20 69.0 171.94 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 109.267 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -41.12 -39.88 1.38 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 111.019 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -44.91 -49.02 11.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -40.74 -56.64 2.11 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.123 . . . . 0.0 110.347 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' ARG . 1.2 mp -42.21 -61.86 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.412 ' NE ' ' HG3' ' A' ' 20' ' ' MET . 0.0 OUTLIER -38.76 -58.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.308 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.722 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.2 OUTLIER -46.06 -69.96 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.577 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -40.16 -59.75 1.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 96.2 t -49.87 -55.05 5.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 109.294 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG3' ' NE ' ' A' ' 16' ' ' ARG . 6.1 mtp -45.81 -66.59 0.38 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.118 . . . . 0.0 111.028 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.954 ' O ' HG23 ' A' ' 25' ' ' VAL . 20.9 mt -40.07 -63.77 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -47.54 -52.21 18.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 26' ' ' LEU . 9.5 mt-30 -48.48 -71.02 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.44 ' CD2' HD13 ' A' ' 50' ' ' LEU . 5.4 t80 -42.36 -39.07 2.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.954 HG23 ' O ' ' A' ' 21' ' ' ILE . 39.4 t -67.85 -42.67 86.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.317 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.1 mt -71.28 -33.6 69.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.07 67.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.626 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -89.41 -78.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 128.2 42.21 0.26 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.667 ' O ' HG13 ' A' ' 25' ' ' VAL . 31.6 p -109.34 179.73 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.332 -0.988 . . . . 0.0 108.332 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.31 136.43 57.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.44 -27.98 58.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.5 -44.68 77.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 35' ' ' ALA . 65.2 mt-30 -48.35 -54.3 14.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 0.0 110.344 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.724 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.23 -66.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 14.1 ttpp -40.09 -65.76 0.37 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.66 -68.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 110.349 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -40.19 -67.25 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.4 mt -41.08 -66.66 0.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.345 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER -46.19 -57.88 4.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 110.318 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.41 -21.02 5.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.513 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.07 27.94 8.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.75 24.08 4.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.635 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.4 m95 68.88 26.85 5.77 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.54 75.45 8.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.277 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.427 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.3 OUTLIER -34.22 -63.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . 0.412 ' HA ' ' OE1' ' A' ' 47' ' ' GLU . 2.1 mm-40 -40.05 -65.75 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.9 m -58.87 -57.14 14.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.341 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.513 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -42.16 -55.29 3.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.569 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 9.7 tp -59.76 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.2 m -43.28 -41.61 4.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.984 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 2.9 m -68.62 -66.79 0.53 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.626 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.9 t80 -43.52 -46.27 6.89 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.4 m-85 -61.96 -49.8 74.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.5 mm-40 -66.76 -18.61 65.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 110.302 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 57' ' ' THR . 1.2 mm-40 -76.17 -62.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 56' ' ' GLU . 1.5 t 38.25 73.1 0.11 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 110.375 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 15.8 m-20 61.66 117.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.561 1.163 . . . . 0.0 109.315 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.509 ' H ' HD13 ' A' ' 59' ' ' ILE . 0.2 OUTLIER -85.17 158.57 58.09 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 161.09 39.51 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.484 1.781 . . . . 0.0 111.019 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -97.99 153.22 18.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 45.52 80.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.035 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.8 t-160 -106.06 -64.09 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.568 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 18.2 m170 -48.85 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.577 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 3.6 m80 -47.36 167.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.597 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 32.8 m170 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 109.613 179.975 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.46 111.69 4.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 0.759 . . . . 0.0 110.023 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.4 p -91.68 143.07 26.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.997 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.0 85.32 1.68 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.504 1.128 . . . . 0.0 111.003 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -166.32 81.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 0.77 . . . . 0.0 110.034 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 68.7 p -172.11 136.18 0.84 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.989 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.52 134.54 12.39 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -123.97 160.16 28.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 111.014 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 10.0 t -92.22 90.49 7.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 0.0 109.961 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 4.5 p -157.49 -46.52 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 58.41 163.92 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.0 mtm -143.55 83.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -95.11 -57.38 2.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -54.15 -57.55 10.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.26 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.63 -66.94 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -38.94 -57.88 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.736 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -48.99 -67.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -43.0 -57.78 2.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.449 1.093 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 77.5 t -47.31 -54.03 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.6 mtp -49.41 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.796 HG23 ' HB3' ' A' ' 35' ' ' ALA . 29.1 mt -42.39 -61.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 22.5 t30 -46.8 -48.63 20.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.5 mt-30 -56.09 -66.5 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.455 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 8.3 t80 -43.81 -47.83 8.15 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.741 HG21 ' HA ' ' A' ' 32' ' ' ALA . 64.5 t -59.57 -38.44 75.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.9 mt -72.87 -44.87 60.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -52.64 -52.56 55.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.501 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -85.23 -73.12 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.439 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 120.41 42.42 0.5 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.512 1.132 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.741 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.1 m -112.3 -176.72 2.99 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.439 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -57.71 134.59 56.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.741 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -54.36 -40.13 67.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 34' ' ' GLN . 1.0 OUTLIER -53.48 -54.56 35.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.439 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 81.4 mm-40 -38.79 -54.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.089 . . . . 0.0 110.298 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.796 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.67 -65.64 0.4 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.7 ttmt -39.99 -65.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -51.56 -68.46 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.145 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.434 HD23 ' HB2' ' A' ' 53' ' ' PHE . 5.8 mp -39.75 -64.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.468 HD12 HG12 ' A' ' 21' ' ' ILE . 12.6 mt -44.64 -66.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.444 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.3 OUTLIER -45.66 -58.74 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.68 -21.04 6.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.42 27.18 9.01 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.288 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.479 ' N ' ' ND1' ' A' ' 43' ' ' HIS . 0.0 OUTLIER 53.66 24.24 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.589 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.3 m95 68.6 27.07 6.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 108.042 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.43 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.37 75.1 8.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.442 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.36 -63.16 0.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.978 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -42.05 -66.57 0.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 5.8 m -54.46 -52.73 60.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.455 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -47.02 -62.76 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.467 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 10.2 tp -53.69 -55.54 25.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.095 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -47.7 -45.15 28.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.001 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 m -71.38 -66.3 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.393 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.501 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 7.8 t80 -37.44 -36.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 111.034 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.467 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.3 m-85 -74.06 -57.09 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 111.033 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 73.3 mt-30 -59.52 -20.04 52.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 110.253 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -58.72 -58.97 6.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.313 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . 0.455 HG23 ' O ' ' A' ' 57' ' ' THR . 14.2 t 38.61 41.05 0.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.12 . . . . 0.0 110.43 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 17.2 m-20 -51.34 -30.43 18.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 41.5 pt -69.32 156.32 91.84 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.45 1.094 . . . . 0.0 109.313 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 119.21 5.56 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.526 1.803 . . . . 0.0 111.044 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 20.4 t30 -164.38 146.69 8.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 32.9 t -73.51 119.17 17.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.949 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.42 ' CD2' ' HB3' ' A' ' 65' ' ' HIS . 4.5 t60 -124.78 -62.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.559 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 46.34 90.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.598 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.42 ' HB3' ' CD2' ' A' ' 63' ' ' HIS . 25.2 p-80 -93.95 170.6 9.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.61 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 3.2 p-80 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.591 -179.997 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.53 82.58 5.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.444 0.732 . . . . 0.0 110.026 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 57.2 p -82.9 138.71 33.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.007 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -128.19 -121.74 2.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 110.998 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.1 m -95.5 145.66 25.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 0.785 . . . . 0.0 110.011 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.1 m -143.96 104.78 4.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 109.978 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -179.75 -169.68 40.38 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.514 1.134 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.89 -55.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 0.743 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 5.3 m -133.79 157.96 44.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.016 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.0 p -40.88 136.83 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -122.12 124.14 43.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.5 tpt -60.17 -53.53 56.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.52 -55.74 2.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -43.63 -59.23 2.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' ARG . 2.3 tp -40.94 -66.0 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.06 -55.98 1.5 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.698 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.85 -68.82 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.658 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.405 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 3.1 tt0 -41.54 -55.11 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.155 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -49.59 -55.95 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.306 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.9 mtp -46.87 -66.47 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 111.026 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.797 HG23 ' HB3' ' A' ' 35' ' ' ALA . 42.2 mt -41.17 -64.32 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 36.1 t30 -42.04 -46.33 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.456 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -61.07 -67.14 0.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.356 179.945 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -42.12 -45.33 3.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.025 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.667 HG13 ' O ' ' A' ' 30' ' ' CYS . 85.3 t -61.21 -40.79 87.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.456 ' N ' ' O ' ' A' ' 23' ' ' GLN . 8.5 mt -72.09 -47.34 52.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.337 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -49.56 -52.03 32.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.284 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.612 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -87.78 -77.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 125.79 40.76 0.37 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.46 1.1 . . . . 0.0 110.981 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.667 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.8 m -108.87 177.56 4.73 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 108.268 -1.012 . . . . 0.0 108.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.577 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.0 128.63 36.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.65 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -43.29 -40.59 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.358 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -53.72 -52.15 61.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.577 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 64.7 mm-40 -40.17 -55.82 2.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 110.31 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.797 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.57 -67.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.415 ' C ' ' O ' ' A' ' 35' ' ' ALA . 7.5 ttpp -39.61 -69.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -46.83 -69.12 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.297 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 37' ' ' GLN . 6.3 mp -39.89 -66.42 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.7 mt -44.12 -66.32 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.264 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.0 OUTLIER -44.68 -59.89 2.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.94 -23.26 6.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.507 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -103.35 27.84 6.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.456 ' ND1' ' N ' ' A' ' 43' ' ' HIS . 0.1 OUTLIER 53.6 24.04 3.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.64 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 72.0 m95 68.8 27.65 5.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 108.001 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.424 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.4 mm-40 -89.05 74.65 8.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.424 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.75 -63.43 0.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.8 mt-10 -40.48 -68.49 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.34 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 54.9 m -55.28 -57.78 10.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.386 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.507 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -42.32 -57.95 2.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.527 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 7.7 tp -58.52 -54.86 42.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.24 -47.35 18.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 56' ' ' GLU . 9.6 m -67.66 -67.13 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.394 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.612 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 6.5 t80 -37.72 -45.11 0.77 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.527 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.4 m-85 -62.08 -55.35 29.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 111.048 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -64.83 -22.89 67.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.401 ' N ' ' O ' ' A' ' 52' ' ' THR . 9.2 mt-10 -65.47 -64.93 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 32.4 p -128.27 104.69 7.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.388 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -85.8 121.68 28.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 109.256 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.476 ' H ' HD13 ' A' ' 59' ' ' ILE . 0.2 OUTLIER -63.48 157.39 65.35 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 59.12 5.1 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 110.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 15.0 p30 -56.41 171.64 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 30.7 t -138.78 -57.21 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 28.3 p80 -84.83 152.73 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.118 . . . . 0.0 109.599 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -149.9 -61.75 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.643 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 10.0 p80 -110.02 157.93 18.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.579 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 13.0 m170 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 109.628 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.6 m -117.77 166.78 12.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 0.78 . . . . 0.0 109.994 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -145.03 158.48 43.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.99 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.9 145.73 10.55 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 0.0 111.004 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.2 p -110.12 -19.57 12.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 0.768 . . . . 0.0 109.974 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.5 t -172.16 -67.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 110.005 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.19 125.31 1.92 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.515 1.134 . . . . 0.0 111.01 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -44.03 159.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 0.786 . . . . 0.0 111.008 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.31 152.06 34.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.004 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 35.2 m -123.83 158.6 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 35.1 m-20 -167.68 133.97 2.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.271 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -94.34 -54.41 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 110.957 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.84 -54.01 33.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.265 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.59 -57.77 8.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ARG . 0.9 OUTLIER -47.26 -67.23 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -39.04 -58.83 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.314 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.689 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -43.86 -65.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.572 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -44.81 -56.15 4.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.8 t -49.07 -52.84 9.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.403 ' O ' ' C ' ' A' ' 21' ' ' ILE . 4.9 mtp -49.76 -67.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.863 HG23 ' HB3' ' A' ' 35' ' ' ALA . 40.4 mt -40.2 -55.64 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 37.3 t-20 -49.0 -52.05 27.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.4 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.4 mt-30 -56.67 -60.14 3.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.253 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.452 ' HA ' ' CZ ' ' A' ' 46' ' ' PHE . 7.9 t80 -46.99 -48.27 21.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 111.027 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.878 HG13 ' O ' ' A' ' 30' ' ' CYS . 99.1 t -61.99 -29.96 47.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.11 . . . . 0.0 109.263 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.436 HD23 ' HA ' ' A' ' 26' ' ' LEU . 12.7 mt -78.85 -59.54 2.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.1 -49.75 30.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.593 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -75.41 -65.17 0.92 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 105.93 31.36 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.878 ' O ' HG13 ' A' ' 25' ' ' VAL . 13.9 m -110.28 -175.96 2.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.262 -1.014 . . . . 0.0 108.262 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -51.87 164.61 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.729 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -82.18 -58.53 2.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -44.47 -43.77 8.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 79.2 mm-40 -46.32 -55.23 7.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.863 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.4 -61.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 8.2 tttt -40.2 -62.51 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -52.62 -68.79 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.448 HD23 ' HB2' ' A' ' 53' ' ' PHE . 5.9 mp -40.41 -61.33 0.93 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.489 HD12 HG12 ' A' ' 21' ' ' ILE . 11.3 mt -46.73 -66.77 0.35 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.2 tt0 -46.22 -57.39 4.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.61 -21.23 6.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.657 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -107.25 27.41 9.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 109.261 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.62 24.34 4.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.109 . . . . 0.0 109.552 179.955 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.3 m95 68.93 26.96 5.66 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.94 -1.134 . . . . 0.0 107.94 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.429 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.5 mm-40 -88.56 74.23 8.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.456 ' HE1' HD22 ' A' ' 50' ' ' LEU . 1.0 OUTLIER -34.81 -63.46 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.998 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.0 mm-40 -42.48 -65.71 0.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 9.9 m -55.78 -60.78 2.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.402 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.657 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -41.23 -56.89 2.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.569 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 6.5 tp -51.8 -58.63 5.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 64.8 m -49.38 -46.07 46.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 m -63.95 -59.38 4.57 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.466 1.104 . . . . 0.0 110.424 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.593 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 8.0 t80 -47.45 -39.14 15.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 111.01 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.569 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -66.72 -66.35 0.57 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 111.014 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.8 pt20 -53.75 -19.55 4.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 110.356 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -97.82 73.21 2.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.308 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 6.6 t -112.84 -17.26 12.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.401 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 170.93 -47.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.315 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.508 HD12 ' HB2' ' A' ' 61' ' ' ASN . 1.1 pt -69.43 155.0 94.36 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -51.78 0.11 Allowed 'Trans proline' 0 C--N 1.361 1.184 0 O-C-N 124.471 1.774 . . . . 0.0 110.992 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . 0.508 ' HB2' HD12 ' A' ' 59' ' ' ILE . 16.3 t30 63.57 151.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 59.75 89.52 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.975 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 62.2 t-80 -68.23 81.55 0.23 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.587 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.432 ' O ' ' N ' ' A' ' 66' ' ' HIS . 0.5 OUTLIER 54.19 66.97 1.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.57 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 69.22 -66.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.6 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 64' ' ' HIS . 15.7 m170 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.098 . . . . 0.0 109.589 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 96.7 p -140.93 103.77 4.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 0.761 . . . . 0.0 110.018 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -169.8 108.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.983 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -179.66 143.45 5.64 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.0 t -141.17 99.57 3.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 0.736 . . . . 0.0 109.979 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 13.1 p -74.07 -58.23 3.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 154.67 -131.39 3.14 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.519 1.137 . . . . 0.0 111.032 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.01 98.6 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 0.791 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -117.89 141.28 48.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.981 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.527 HG13 ' O ' ' A' ' 10' ' ' VAL . 14.6 p -151.02 61.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 34.2 m-80 -144.54 104.43 4.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 53.0 mtm -99.7 78.86 2.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -91.61 -60.75 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -52.26 -48.88 65.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.8 mp -47.86 -65.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.61 -56.5 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.364 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.688 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -46.99 -67.76 0.25 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.629 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -45.03 -48.18 11.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.34 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.444 HG12 HE21 ' A' ' 23' ' ' GLN . 51.8 t -56.79 -47.1 83.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 0.0 109.286 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.2 mtp -55.96 -65.64 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 111.025 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.872 HG23 ' HB3' ' A' ' 35' ' ' ALA . 44.4 mt -40.66 -63.73 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -44.02 -49.15 8.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.444 HE21 HG12 ' A' ' 19' ' ' VAL . 7.7 mt-30 -56.98 -65.42 0.62 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 110.271 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.523 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 25.5 t80 -46.16 -39.48 9.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.965 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.689 HG21 ' HA ' ' A' ' 32' ' ' ALA . 85.0 t -67.7 -36.39 75.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.8 mt -75.77 -55.07 5.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -46.97 -43.76 19.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.521 ' HB1' ' HE2' ' A' ' 53' ' ' PHE . . . -90.8 -78.6 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.435 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 124.99 40.35 0.42 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.536 1.148 . . . . 0.0 110.979 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.579 ' O ' HG13 ' A' ' 25' ' ' VAL . 17.8 p -106.62 -169.48 1.57 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.61 136.26 51.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.37 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.689 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -50.83 -47.42 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 13.6 t0 -55.48 -49.05 73.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.5 tp60 -40.23 -59.55 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 110.241 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.872 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.62 -59.53 1.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -40.65 -61.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.54 -66.58 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.401 HD21 ' CD1' ' A' ' 53' ' ' PHE . 5.2 mp -40.44 -62.63 0.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.543 HD12 HG12 ' A' ' 21' ' ' ILE . 12.1 mt -45.03 -66.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.21 -57.63 4.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.284 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.85 -20.84 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.4 26.55 10.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.407 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 0.4 OUTLIER 53.95 23.67 4.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.565 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.407 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.6 m95 69.37 26.69 5.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.021 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.419 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.8 mm-40 -88.21 74.62 8.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.419 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.19 -63.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -42.2 -70.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 18.9 m -51.88 -53.44 40.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.379 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -44.8 -58.27 3.2 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.523 HD12 ' CZ ' ' A' ' 24' ' ' PHE . 3.7 tp -54.85 -52.11 63.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.5 m -51.11 -49.45 60.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 9.2 m -65.76 -67.03 0.47 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.165 . . . . 0.0 110.415 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.521 ' HE2' ' HB1' ' A' ' 28' ' ' ALA . 17.7 t80 -37.95 -37.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.421 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 4.7 m-85 -74.11 -60.08 2.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 33.0 mm-40 -58.76 -19.35 39.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.249 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -59.74 -67.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.327 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 11.0 p -82.34 71.37 9.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 0.0 110.377 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.3 t-20 -159.51 157.01 29.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 3.5 pt -52.26 151.81 6.75 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.568 1.167 . . . . 0.0 109.312 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 173.26 14.81 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.502 1.79 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -141.34 150.38 42.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 36.4 p -65.21 123.33 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -167.11 140.9 3.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.66 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 14.0 m170 -117.84 69.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.588 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.7 t-160 -80.23 -62.61 1.63 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.598 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.4 m80 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.606 179.969 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 14.5 m -136.61 102.55 4.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 0.778 . . . . 0.0 110.022 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 10.7 t -73.1 -58.33 3.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.993 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.99 112.15 1.87 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.521 1.138 . . . . 0.0 110.958 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.3 t -168.93 80.77 0.13 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 0.751 . . . . 0.0 110.014 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -144.84 168.12 20.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.998 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.52 58.41 0.02 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.132 . . . . 0.0 111.023 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -155.49 161.15 40.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 0.785 . . . . 0.0 110.989 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 3.7 m 63.83 168.94 0.16 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.999 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.5 m -79.98 114.19 20.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -82.04 -65.72 0.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.2 ptt? 37.99 35.67 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.956 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -76.63 -56.2 4.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -58.98 -59.3 5.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 110.311 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.1 tp -40.77 -61.97 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.94 -60.67 0.83 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.302 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.571 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.1 OUTLIER -41.17 -66.17 0.36 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.121 . . . . 0.0 109.603 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -45.69 -51.22 12.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 82.0 t -53.22 -51.15 42.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.3 mtp -51.51 -63.88 0.99 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.893 HG23 ' HB3' ' A' ' 35' ' ' ALA . 19.1 mt -40.24 -68.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.555 1.159 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 21' ' ' ILE . 2.2 t-20 -39.4 -51.0 2.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 3.1 mt-30 -54.51 -65.6 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.469 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 20.0 t80 -45.94 -41.09 11.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.917 HG13 ' O ' ' A' ' 30' ' ' CYS . 45.1 t -66.28 -33.8 65.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 11.2 mt -78.49 -52.16 8.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -58.75 -57.01 14.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.291 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 24' ' ' PHE . . . -67.42 -69.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.48 25.64 3.96 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.917 ' O ' HG13 ' A' ' 25' ' ' VAL . 25.4 p -101.66 -175.94 3.0 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.807 ' HB3' ' CG ' ' A' ' 34' ' ' GLN . . . -57.68 164.88 1.86 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.723 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -75.34 -64.82 0.98 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -50.03 -32.87 16.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.807 ' CG ' ' HB3' ' A' ' 31' ' ' ALA . 44.0 mm-40 -57.1 -40.21 76.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.893 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -59.66 -28.24 67.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 17.0 tttm -70.93 -71.33 0.26 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . 0.414 ' NE2' ' OE1' ' A' ' 34' ' ' GLN . 8.8 pt20 -42.14 -55.98 3.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.441 HD12 ' HA ' ' A' ' 38' ' ' LEU . 3.2 tp -50.43 -66.39 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 42' ' ' ALA . 21.5 mt -42.03 -66.15 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -41.23 -59.85 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.269 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.87 -34.11 39.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -92.43 25.55 2.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.77 23.61 3.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.462 1.101 . . . . 0.0 109.622 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 69.8 m95 68.87 27.22 5.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.042 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.8 mm-40 -87.99 73.25 9.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.634 ' HE1' HD22 ' A' ' 50' ' ' LEU . 2.0 t80 -36.34 -59.39 0.64 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.989 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -44.14 -61.05 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.315 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 2.3 m -59.98 -55.38 34.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -46.51 -58.45 3.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.634 HD22 ' HE1' ' A' ' 46' ' ' PHE . 6.3 tp -58.96 -56.88 16.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 10.7 t -44.73 -50.01 10.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.001 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 53' ' ' PHE . 21.9 m -68.16 -66.15 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.423 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 35.6 t80 -37.6 -36.64 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 111.015 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.526 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 3.1 m-85 -73.76 -56.86 4.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 110.987 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 48.4 mt-30 -54.74 -18.9 5.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.286 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -72.85 -56.92 4.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.298 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 1.7 t -152.64 125.73 8.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 110.357 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 8.7 p-10 -65.96 143.64 57.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pp -52.97 156.75 3.24 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 145.8 31.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.541 1.811 . . . . 0.0 110.986 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -161.39 -55.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.57 125.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.978 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER 47.58 86.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 0.0 109.617 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -116.44 131.67 56.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -155.21 94.29 1.6 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.575 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 30.1 p80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.642 179.945 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 t 65.47 160.48 0.12 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.453 0.737 . . . . 0.0 109.958 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -156.27 169.41 24.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 110.032 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.32 -69.38 0.07 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.551 1.157 . . . . 0.0 111.021 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 58.85 81.26 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.766 . . . . 0.0 109.96 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 9.4 m -120.55 151.49 39.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.7 125.03 5.36 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 111.02 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -43.47 -55.07 4.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 0.72 . . . . 0.0 110.995 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -164.22 83.26 0.42 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 0.0 109.995 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 3.1 m -109.28 -33.31 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -71.43 149.47 45.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.37 -57.88 3.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -43.98 -57.27 3.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -44.0 -58.11 2.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.1 -65.29 0.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.65 -55.04 4.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.296 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.555 ' HB3' ' CZ3' ' A' ' 44' ' ' TRP . 47.9 m170 -44.42 -65.22 0.54 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.586 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.14 -60.21 2.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.2 t -41.74 -61.42 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -45.86 -55.82 6.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 111.029 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.972 HG23 ' HB3' ' A' ' 35' ' ' ALA . 88.0 mt -44.25 -61.07 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -50.9 -53.24 34.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' LEU . 11.2 mt-30 -48.77 -69.85 0.11 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.409 ' CZ ' HD12 ' A' ' 50' ' ' LEU . 6.9 t80 -42.66 -49.67 5.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.001 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 21' ' ' ILE . 60.5 t -57.82 -38.56 66.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.296 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.6 mt -73.09 -43.4 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -56.02 -49.53 73.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.308 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -88.7 -77.94 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 126.02 41.13 0.35 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.572 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -107.25 -168.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.88 136.66 57.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.674 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -53.85 -60.53 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 24.7 m-20 -43.1 -49.55 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.408 ' O ' ' C ' ' A' ' 35' ' ' ALA . 1.0 OUTLIER -38.73 -59.92 0.89 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 110.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.972 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.72 -56.97 1.62 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -42.01 -61.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -54.97 -68.77 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.509 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.1 mp -40.15 -62.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 42' ' ' ALA . 10.1 mt -43.99 -66.18 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.61 -55.62 7.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.47 -21.91 7.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.502 ' HB3' ' HB2' ' A' ' 49' ' ' ALA . . . -107.96 27.66 9.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.412 ' O ' ' HB2' ' A' ' 44' ' ' TRP . 11.3 m80 53.55 23.29 3.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.649 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.555 ' CZ3' ' HB3' ' A' ' 17' ' ' HIS . 65.4 m95 71.14 28.5 3.07 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.6 mm-40 -90.81 82.18 5.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.298 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.521 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.9 OUTLIER -36.81 -62.21 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.939 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -42.19 -69.37 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 15.5 m -53.18 -56.92 12.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.502 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -44.25 -60.23 2.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.521 HD22 ' HE1' ' A' ' 46' ' ' PHE . 6.8 tp -57.91 -61.64 2.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.32 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 3.6 m -41.22 -42.79 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.035 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.1 m -71.13 -68.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.43 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.509 ' HB2' HD23 ' A' ' 38' ' ' LEU . 13.6 t80 -37.65 -41.19 0.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 111.013 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.443 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 3.5 m-85 -74.48 -58.82 3.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 9.8 mm-40 -54.35 -19.14 4.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -68.93 -57.75 5.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.278 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 53.2 p -83.04 58.29 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.399 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 62.6 t30 -167.87 139.79 3.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 19.1 pt -85.14 156.63 60.14 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.454 1.765 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -116.6 86.79 2.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -169.85 -54.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.974 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 30.7 t-80 66.5 123.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -51.97 137.48 26.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.593 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.4 t-160 -174.79 89.66 0.05 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 109.614 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 26.7 t60 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.582 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.001 -0.839 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.3 t -70.87 120.01 15.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 0.768 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.84 -58.88 0.56 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.952 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -166.21 -84.33 0.05 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.4 p -165.27 79.28 0.32 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 0.765 . . . . 0.0 110.027 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.1 p 179.02 153.0 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.969 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -74.54 -110.37 0.09 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -170.61 93.99 0.2 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 12.7 p 56.04 168.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.99 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.3 p -138.64 159.03 31.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -152.33 -55.15 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.294 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.5 ttt -85.79 59.35 5.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 30.7 t70 -94.3 -56.04 2.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 109.347 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -68.98 -57.95 4.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.47 -61.97 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.07 -57.68 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -44.35 -65.18 0.55 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.641 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -57.04 4.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.5 t -49.84 -51.22 16.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -50.93 -67.04 0.29 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.916 ' O ' HG23 ' A' ' 25' ' ' VAL . 34.7 mt -40.14 -66.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.9 OUTLIER -40.03 -57.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -49.13 -60.47 2.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 9.1 t80 -45.91 -33.37 3.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.916 HG23 ' O ' ' A' ' 21' ' ' ILE . 2.5 t -73.61 -41.29 55.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.4 mt -71.58 -42.78 67.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 0.0 109.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -54.67 -52.36 62.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.691 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.8 -76.07 0.37 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.421 1.076 . . . . 0.0 109.256 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.87 40.4 0.49 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.48 1.113 . . . . 0.0 110.943 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.645 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -116.59 -176.6 3.0 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.97 160.95 1.8 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.1 -47.31 11.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -43.63 -40.1 3.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 54.6 mm-40 -59.69 -52.48 65.31 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.797 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.51 -62.68 0.74 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 21.6 tttt -45.24 -67.33 0.29 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -47.44 -66.63 0.37 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 110.288 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.453 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.3 mp -41.34 -67.67 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.437 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.6 mt -42.32 -66.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.484 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.5 tt0 -45.18 -59.97 2.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 110.276 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.74 -22.33 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -105.87 32.23 4.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.453 ' N ' ' O ' ' A' ' 40' ' ' GLN . 3.2 m-70 50.61 22.38 1.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.605 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.484 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.7 m95 69.43 35.02 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.98 -1.118 . . . . 0.0 107.98 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.481 ' N ' ' O ' ' A' ' 42' ' ' ALA . 12.9 mt-30 -95.22 74.88 3.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.334 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.468 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.4 OUTLIER -34.47 -57.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -45.15 -68.75 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 16.7 m -57.16 -55.28 36.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.467 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.98 -56.87 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.468 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.6 tp -57.77 -51.29 70.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.2 t -46.33 -54.75 8.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.987 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 4.9 m -58.52 -68.38 0.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.445 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.691 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 4.7 t80 -37.61 -42.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.982 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.46 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 -70.08 -49.76 47.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.944 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -54.38 -19.55 5.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.4 mm-40 -76.64 -65.21 0.96 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 110.288 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 8.4 t 40.27 48.58 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.369 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 10.7 t-20 -98.88 103.7 15.67 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.235 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -94.33 156.02 39.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.79 8.13 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.513 1.797 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -127.95 144.67 51.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.43 89.03 0.1 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -138.15 126.22 22.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -59.87 118.14 5.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.597 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 14.8 p-80 -119.37 117.19 27.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.586 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 38.5 p-80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.61 179.968 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 15.1 m -147.69 163.89 35.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 0.744 . . . . 0.0 110.035 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.1 t -147.78 114.02 5.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 110.019 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.01 154.64 21.64 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.463 1.102 . . . . 0.0 110.992 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -164.24 156.08 16.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 0.76 . . . . 0.0 110.007 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.23 113.98 19.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.066 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 123.68 169.5 13.19 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.508 1.13 . . . . 0.0 110.985 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 61.59 105.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 0.765 . . . . 0.0 110.984 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -64.29 111.91 2.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.15 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 88.4 t -134.96 -63.7 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -58.18 151.58 18.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -77.7 54.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.567 1.167 . . . . 0.0 111.004 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -63.48 -55.04 27.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -64.72 -54.84 25.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.0 tp -43.47 -63.32 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -57.66 1.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.307 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.716 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -46.86 -67.59 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.13 . . . . 0.0 109.598 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -44.66 -48.94 10.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -55.56 -48.99 76.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.5 mtp -54.35 -66.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.809 HG23 ' HB3' ' A' ' 35' ' ' ALA . 42.5 mt -40.88 -65.56 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -41.77 -47.44 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -59.91 -66.66 0.48 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.451 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 9.1 t80 -43.2 -44.0 4.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 111.039 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.704 HG21 ' HA ' ' A' ' 32' ' ' ALA . 63.9 t -62.65 -39.1 83.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.343 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.6 mt -73.55 -47.27 42.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -47.99 -53.65 15.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.607 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -88.49 -79.55 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.28 42.92 0.2 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.673 ' O ' HG13 ' A' ' 25' ' ' VAL . 26.2 p -107.58 -177.66 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.505 ' HB3' ' HG3' ' A' ' 34' ' ' GLN . . . -60.23 131.01 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.704 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -50.64 -29.42 11.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.0 -47.3 68.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.505 ' HG3' ' HB3' ' A' ' 31' ' ' ALA . 63.0 mt-30 -45.99 -51.58 13.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.809 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.42 -65.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 35' ' ' ALA . 12.8 ttpp -40.31 -68.94 0.15 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.43 -68.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.29 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.481 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.3 mp -40.22 -62.53 0.73 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.7 mt -49.4 -66.54 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.432 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.7 OUTLIER -43.42 -61.31 1.4 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.31 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.84 -24.92 10.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -100.6 27.47 5.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.55 23.57 3.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 1.116 . . . . 0.0 109.614 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 71.7 m95 68.94 27.44 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.423 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.4 mm-40 -87.67 74.79 9.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.329 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.423 ' C ' ' O ' ' A' ' 45' ' ' GLN . 0.4 OUTLIER -34.78 -58.98 0.49 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -44.9 -61.01 1.77 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 3.0 m -61.27 -56.21 23.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.414 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.451 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -44.66 -56.49 4.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.486 ' HG ' ' CD1' ' A' ' 54' ' ' PHE . 7.2 tp -60.01 -54.08 50.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 16.6 t -48.16 -43.82 31.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.029 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.404 ' O ' ' N ' ' A' ' 56' ' ' GLU . 18.9 m -69.15 -67.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.433 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.607 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.5 t80 -37.47 -49.5 1.04 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.486 ' CD1' ' HG ' ' A' ' 50' ' ' LEU . 6.3 m-85 -65.67 -47.71 74.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.038 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -64.55 -21.8 66.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.32 179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 52' ' ' THR . 0.5 OUTLIER -68.27 -64.7 0.81 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 110.311 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER 60.87 126.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.421 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 71.2 m-80 -87.14 162.55 17.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 10.5 pt -54.49 154.28 8.99 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 131.3 14.15 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 57.4 m-20 -121.58 137.03 54.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 1.8 m -44.01 114.61 0.69 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 110.029 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 4.7 m170 -150.29 97.44 2.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.594 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -163.14 146.27 10.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.542 1.151 . . . . 0.0 109.613 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 5.6 m-70 61.14 81.62 0.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.584 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 36.2 m80 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.57 -179.992 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -50.0 124.98 11.06 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 0.767 . . . . 0.0 109.983 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.1 p -147.43 158.68 44.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.945 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.56 63.99 0.24 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.526 1.141 . . . . 0.0 111.042 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.86 84.01 1.86 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 0.741 . . . . 0.0 109.995 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 77.7 p -66.92 125.4 25.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 109.986 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -65.03 120.21 17.64 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.548 1.155 . . . . 0.0 110.983 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -37.85 151.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 0.795 . . . . 0.0 111.036 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 20.2 p -96.41 113.75 25.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.988 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 6.1 p -118.93 -41.12 2.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 177.08 157.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -149.04 70.17 1.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 111.038 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 98.9 m-20 -94.99 -55.7 3.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.3 mt-10 -63.85 -57.88 8.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.1 tp -40.54 -63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -38.91 -58.6 1.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.332 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.66 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -45.28 -66.06 0.45 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.638 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -45.19 -56.55 4.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 69.7 t -47.44 -53.81 3.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.0 mtp -49.36 -66.27 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 111.021 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.834 HG23 ' HB3' ' A' ' 35' ' ' ALA . 47.6 mt -40.71 -58.02 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -51.33 -47.45 62.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 1.9 mt-30 -57.26 -66.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.305 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.453 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 7.8 t80 -43.37 -48.81 7.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 111.041 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.739 HG23 ' O ' ' A' ' 21' ' ' ILE . 60.7 t -60.57 -35.41 63.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.287 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.9 mt -74.22 -45.14 50.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -53.85 -47.22 71.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -90.35 -76.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 122.56 41.13 0.47 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.522 1.139 . . . . 0.0 110.962 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.688 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.2 m -110.98 -174.16 2.41 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.523 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.55 136.11 54.46 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.704 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -58.71 -41.27 85.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.95 -52.22 61.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.523 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 15.8 mm100 -39.35 -54.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.834 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.63 -65.31 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.5 tttt -39.99 -66.53 0.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 109.316 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -50.03 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.135 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.402 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.1 mp -39.81 -64.82 0.45 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.466 ' O ' ' N ' ' A' ' 42' ' ' ALA . 13.5 mt -44.48 -66.6 0.37 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.443 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.9 OUTLIER -45.57 -59.34 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 110.329 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 -20.76 5.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -106.47 27.85 8.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.0 OUTLIER 53.37 23.53 3.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.628 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.401 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 71.8 m95 69.13 28.33 5.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.427 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.2 mm-40 -88.98 75.11 8.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.511 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.9 OUTLIER -34.36 -63.54 0.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 111.046 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -41.65 -65.67 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 12.7 m -55.65 -55.83 27.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.453 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -43.89 -60.33 1.88 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.513 ' HG ' ' CE2' ' A' ' 54' ' ' PHE . 9.1 tp -55.68 -61.31 2.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.15 -48.4 4.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 110.01 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 55' ' ' GLN . 20.8 m -66.71 -68.06 0.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.402 ' HB2' HD23 ' A' ' 38' ' ' LEU . 17.3 t80 -38.19 -45.99 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.03 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.513 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 0.8 OUTLIER -60.22 -44.15 95.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.147 . . . . 0.0 110.99 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 52' ' ' THR . 7.3 mt-30 -79.1 58.85 2.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.283 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -135.53 37.75 2.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 110.34 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . 0.582 HG23 ' O ' ' A' ' 57' ' ' THR . 10.1 t -105.43 59.25 0.67 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.428 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -41.21 116.32 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.463 HG23 ' O ' ' A' ' 57' ' ' THR . 7.7 pt -97.65 155.01 37.7 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 154.53 42.56 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.456 1.766 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 4.4 m-20 62.3 128.47 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.345 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 18.6 t -176.38 139.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.011 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -119.72 161.11 21.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.613 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 25.0 p-80 -161.83 126.77 3.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.601 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 10.1 m170 -57.37 135.16 56.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.555 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.613 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 75.4 m -59.87 167.22 2.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.015 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.0 t -127.22 159.81 33.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -138.08 66.12 0.54 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 110.99 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.0 t -70.95 125.5 27.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 0.738 . . . . 0.0 110.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.4 t -172.93 -58.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.007 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 174.17 74.9 0.05 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -152.54 166.82 30.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.57 0.806 . . . . 0.0 110.977 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 64.26 166.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 110.001 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.2 p -45.12 159.76 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -61.33 168.36 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 9.9 ptt? -78.9 55.81 1.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 111.021 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 23.3 m-20 -78.7 -56.18 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 15' ' ' LEU . 3.4 mp0 -56.4 -58.16 9.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.112 . . . . 0.0 110.297 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 14' ' ' GLU . 1.3 mp -40.38 -62.08 0.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.435 1.084 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.427 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.22 -57.57 1.69 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.719 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -47.93 -67.49 0.27 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 109.593 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.93 -51.86 5.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 71.7 t -55.07 -49.61 70.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.427 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.9 mtp -52.5 -65.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 111.01 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.009 ' O ' HG23 ' A' ' 25' ' ' VAL . 23.9 mt -40.24 -66.71 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -40.52 -56.54 2.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.452 ' O ' ' N ' ' A' ' 26' ' ' LEU . 4.4 mt-30 -48.77 -69.4 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -44.09 -29.64 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 111.021 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 1.009 HG23 ' O ' ' A' ' 21' ' ' ILE . 18.9 t -79.07 -41.45 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.8 mt -71.76 -34.66 69.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.37 -51.25 46.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -79.32 -71.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 115.8 34.55 1.38 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.638 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.3 m -111.21 177.4 4.67 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 108.315 -0.994 . . . . 0.0 108.315 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -49.65 153.23 1.24 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -76.01 -49.17 18.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -50.37 -28.6 8.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -65.57 -53.42 42.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 110.262 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.781 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -39.96 -60.39 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 20.7 tttt -43.55 -65.48 0.49 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -46.92 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . 6.2 mp -42.73 -67.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.427 ' O ' ' N ' ' A' ' 42' ' ' ALA . 12.4 mt -41.15 -67.09 0.27 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 43' ' ' HIS . 1.1 tt0 -45.86 -59.12 2.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.38 -21.62 3.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.483 ' O ' ' N ' ' A' ' 45' ' ' GLN . . . -106.6 31.15 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.125 . . . . 0.0 109.356 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.43 ' N ' ' O ' ' A' ' 40' ' ' GLN . 45.5 m80 50.94 22.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.614 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.421 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 69.87 34.02 2.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.556 1.16 . . . . 0.0 108.019 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.483 ' N ' ' O ' ' A' ' 42' ' ' ALA . 13.2 mt-30 -94.45 75.15 3.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.533 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.5 OUTLIER -34.41 -63.39 0.3 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 111.021 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -40.5 -69.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 45.2 m -55.01 -57.24 12.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -42.11 -57.82 2.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.533 HD22 ' HE1' ' A' ' 46' ' ' PHE . 10.6 tp -57.96 -49.08 78.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 2.3 m -52.81 -44.37 66.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.127 . . . . 0.0 110.023 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 7.7 m -66.45 -67.83 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.379 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . . . . . . . . . 21.6 t80 -37.59 -50.19 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.447 ' CE2' ' HG ' ' A' ' 50' ' ' LEU . 1.5 m-85 -58.09 -47.98 81.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.996 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 23.4 mt-30 -63.84 -99.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 38.36 38.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . 0.59 HG23 ' O ' ' A' ' 57' ' ' THR . 7.4 t -66.88 76.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.365 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 36.9 m-20 61.29 117.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.9 pt -92.9 154.86 41.9 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 90.53 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.491 1.785 . . . . 0.0 111.026 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 42.8 t30 -84.48 171.58 12.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.278 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -155.28 156.52 35.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.014 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 5.3 t-160 -88.1 87.19 7.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 23.9 t60 -139.15 165.14 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -151.51 160.43 43.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.104 . . . . 0.0 109.567 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 93.0 m-70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.574 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.3 t -178.2 -58.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 0.734 . . . . 0.0 110.031 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.7 m 59.7 167.04 0.07 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.34 -94.37 0.29 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.514 1.134 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.9 p -174.85 126.9 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 0.764 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.6 t -178.64 165.47 1.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.034 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.91 -128.31 6.34 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.478 1.111 . . . . 0.0 111.044 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -28.61 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.775 . . . . 0.0 111.021 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 7.6 t 61.81 136.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 109.996 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.1 p -60.82 140.05 19.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.354 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 1.8 t30 -41.4 148.76 0.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.476 ' CB ' ' HB2' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -143.69 145.44 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.042 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 68.7 m-20 -46.65 -53.7 11.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -66.83 -26.54 66.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.583 1.177 . . . . 0.0 110.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.476 ' HB2' ' CB ' ' A' ' 12' ' ' MET . 1.0 OUTLIER -60.17 -57.96 10.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.445 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 2.5 tmt_? -43.15 -53.68 4.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 110.261 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.674 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -49.51 -66.71 0.35 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.596 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -45.08 -58.46 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.274 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.6 t -46.41 -53.41 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.445 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.4 mtp -49.72 -67.18 0.28 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 111.044 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.935 HG23 ' HB3' ' A' ' 35' ' ' ALA . 44.3 mt -40.16 -49.94 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -55.6 -50.78 69.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -55.75 -61.9 2.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.098 . . . . 0.0 110.281 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.499 ' CD1' HD13 ' A' ' 50' ' ' LEU . 15.8 t80 -44.68 -50.88 9.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.844 HG13 ' O ' ' A' ' 30' ' ' CYS . 58.8 t -60.87 -30.01 46.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 12.0 mt -77.43 -55.71 5.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -51.54 -51.41 55.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.236 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.544 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -75.44 -70.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 114.23 25.33 4.15 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.562 1.164 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.844 ' O ' HG13 ' A' ' 25' ' ' VAL . 2.3 m -100.17 -172.72 2.27 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.3 -1.0 . . . . 0.0 108.3 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -57.95 162.36 3.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.743 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -78.79 -56.59 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -44.59 -46.1 9.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . . . . . . . . . 45.2 mm-40 -44.9 -55.84 5.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.131 . . . . 0.0 110.287 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.935 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.41 -61.31 0.93 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 35' ' ' ALA . 22.6 ttpp -40.22 -61.58 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.6 OUTLIER -55.89 -66.91 0.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 37' ' ' GLN . 5.7 mp -39.96 -61.46 0.86 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.513 HD12 HG12 ' A' ' 21' ' ' ILE . 11.7 mt -47.08 -66.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.91 -57.46 4.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.54 -21.46 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.64 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -107.25 27.14 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 53.79 24.37 4.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.593 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . . . . . . . . . 70.5 m95 68.86 26.63 5.85 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.441 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.7 mm-40 -88.7 73.5 8.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.455 ' CZ ' ' HA ' ' A' ' 24' ' ' PHE . 1.2 t80 -34.34 -63.26 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.416 1.072 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -42.39 -62.89 0.86 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 7.6 m -58.67 -60.84 3.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.359 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.64 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.64 -55.17 2.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.499 HD13 ' CD1' ' A' ' 24' ' ' PHE . 4.4 tp -54.14 -57.27 11.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . 0.442 ' O ' ' CG ' ' A' ' 55' ' ' GLN . 1.2 m -49.04 -48.85 43.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.992 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.402 ' O ' ' N ' ' A' ' 56' ' ' GLU . 11.9 m -62.65 -65.06 0.74 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 110.402 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.544 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 9.6 t80 -38.93 -58.3 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -59.38 -45.57 91.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.125 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.442 ' CG ' ' O ' ' A' ' 51' ' ' SER . 3.5 mm100 -64.94 -17.51 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.402 ' N ' ' O ' ' A' ' 52' ' ' THR . 6.2 mm-40 -99.86 37.48 1.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 10.2 t -175.16 140.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 110.392 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER 45.39 91.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pt -85.36 113.97 53.64 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.326 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -41.75 0.61 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.443 1.76 . . . . 0.0 110.966 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 34.7 m120 -114.73 146.53 40.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -47.73 -59.27 3.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.034 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 10.9 t-80 -162.98 120.83 1.98 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.609 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 57.7 t-80 -138.32 117.07 12.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.591 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 -86.35 103.16 14.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.627 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.135 . . . . 0.0 109.563 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.063 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 41.2 t -173.73 103.65 0.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.574 0.809 . . . . 0.0 109.983 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.4 m -89.92 165.45 14.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -174.61 178.55 46.36 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.025 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.2 m 62.61 84.84 0.14 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 0.0 109.995 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -171.15 130.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.023 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -53.32 -88.26 0.01 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.7 tpp -64.97 108.18 1.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 8.1 t -158.82 -57.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.986 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.2 p -40.59 145.81 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.1 p30 -172.06 164.35 6.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 12.1 mtt 58.2 73.78 0.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 111.024 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -75.49 -57.63 3.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -58.45 -54.96 41.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mp -41.11 -62.16 0.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.43 ' NE ' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -40.21 -59.01 1.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.708 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.1 OUTLIER -44.26 -68.15 0.22 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.636 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.409 ' N ' ' CG ' ' A' ' 17' ' ' HIS . 5.1 tt0 -40.87 -56.61 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 85.2 t -50.17 -55.23 6.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.43 ' SD ' ' NE ' ' A' ' 16' ' ' ARG . 4.4 mtp -46.72 -66.54 0.39 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.915 ' O ' HG23 ' A' ' 25' ' ' VAL . 28.4 mt -40.11 -64.2 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 21' ' ' ILE . 0.7 OUTLIER -39.69 -59.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.322 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -48.1 -59.61 3.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 8.0 t80 -45.8 -36.48 5.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 0.0 110.984 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.915 HG23 ' O ' ' A' ' 21' ' ' ILE . 2.5 t -70.06 -41.21 79.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.422 HD23 ' HA ' ' A' ' 26' ' ' LEU . 9.3 mt -71.58 -46.76 58.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.326 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.71 -54.4 15.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.665 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.25 -76.38 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 123.83 39.98 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.548 1.155 . . . . 0.0 111.003 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.614 ' O ' HG13 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -115.92 -177.45 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.36 158.32 2.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.08 -45.61 16.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.59 -41.07 6.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' O ' ' C ' ' A' ' 35' ' ' ALA . 63.1 mm-40 -58.43 -51.33 70.3 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 110.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.762 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.54 -66.16 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.118 . . . . 0.0 109.344 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 5.6 ttpp -41.98 -70.41 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.256 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -45.26 -67.75 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 110.289 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.514 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.8 mp -40.48 -66.74 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 42' ' ' ALA . 11.3 mt -45.65 -66.8 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 109.317 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.493 ' HG3' ' CZ2' ' A' ' 44' ' ' TRP . 1.3 tt0 -42.96 -63.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.328 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -50.86 -25.24 4.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.342 179.923 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.533 ' CB ' ' HB2' ' A' ' 49' ' ' ALA . . . -100.53 31.82 3.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.469 ' N ' ' O ' ' A' ' 40' ' ' GLN . 6.1 m-70 50.11 22.36 0.92 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.493 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 69.6 m95 69.22 37.0 2.2 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.477 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.57 73.83 3.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.275 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.557 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.22 -59.25 0.44 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -45.4 -68.23 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 17.6 m -55.8 -61.99 2.0 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 110.394 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.533 ' HB2' ' CB ' ' A' ' 42' ' ' ALA . . . -40.89 -54.78 2.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.557 HD22 ' HE1' ' A' ' 46' ' ' PHE . 13.2 tp -57.9 -51.13 70.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.93 -53.88 17.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 29.1 m -57.58 -67.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.665 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 1.1 t80 -37.58 -37.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -74.18 -47.35 36.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' THR . 6.2 mt-30 -51.0 -21.6 1.87 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 110.286 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -58.13 -63.46 1.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.269 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . 0.462 HG23 ' O ' ' A' ' 57' ' ' THR . 13.9 t 38.8 41.73 0.55 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 0.0 110.408 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -54.08 98.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.261 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . 0.455 HG23 ' O ' ' A' ' 57' ' ' THR . 0.1 OUTLIER -81.35 156.72 71.15 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 109.28 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 163.17 35.91 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.435 1.755 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 9.0 t30 -97.66 90.95 5.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 20.5 t -158.34 -57.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 15.7 t-160 -79.34 -63.86 1.32 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.575 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.499 ' CG ' ' O ' ' A' ' 64' ' ' HIS . 1.1 t60 52.76 79.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.618 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 3.5 t-80 -137.64 146.24 43.66 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 109.598 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.0 p-80 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.644 179.972 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 55.03 81.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 0.791 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 62.6 p -66.34 160.08 25.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.975 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -146.88 61.87 0.46 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.525 1.141 . . . . 0.0 111.006 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 71.4 p -137.54 118.16 13.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 0.715 . . . . 0.0 109.972 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.57 133.09 53.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.977 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 115.61 -146.75 18.88 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 1.6 mmm 45.17 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 0.8 . . . . 0.0 111.016 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.4 -58.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.997 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 35.1 m -117.57 146.77 21.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 95.3 m-20 59.46 163.81 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 4.0 tmm? -144.94 -56.3 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 111.031 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 83.3 m-20 -42.77 -56.25 3.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 16.7 tt0 -50.29 -59.48 3.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 110.296 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tp -42.75 -65.6 0.46 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.56 -57.09 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.59 ' C ' ' CD2' ' A' ' 17' ' ' HIS . 0.0 OUTLIER -47.98 -63.89 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.588 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -50.26 -52.54 35.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.6 t -49.96 -49.67 20.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.1 mtp -53.19 -59.65 4.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.444 1.09 . . . . 0.0 111.007 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 1.014 HG23 ' HB3' ' A' ' 35' ' ' ALA . 63.2 mt -44.62 -58.27 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -51.59 -48.57 63.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.453 ' O ' ' N ' ' A' ' 26' ' ' LEU . 10.0 mt-30 -56.32 -68.76 0.18 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 110.261 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 12.2 t80 -42.7 -43.29 3.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.789 HG21 ' HA ' ' A' ' 32' ' ' ALA . 97.8 t -63.42 -40.47 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 23' ' ' GLN . 10.1 mt -72.26 -51.33 21.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -43.61 -55.08 4.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.714 ' HB1' ' CE1' ' A' ' 53' ' ' PHE . . . -86.76 -78.35 0.29 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . . . . . . . . . . . 130.59 44.29 0.18 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.467 1.104 . . . . 0.0 111.009 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.696 ' O ' HG13 ' A' ' 25' ' ' VAL . 8.1 p -106.99 -174.25 2.49 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.4 ' HB3' ' HB2' ' A' ' 34' ' ' GLN . . . -65.52 134.09 52.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.789 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -47.75 -61.38 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -44.21 -48.35 9.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.4 ' HB2' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -39.15 -58.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 1.014 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.24 -61.85 0.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 35' ' ' ALA . 38.7 tttp -40.07 -59.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 38' ' ' LEU . 0.9 OUTLIER -55.38 -68.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 110.27 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.47 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.0 mp -40.31 -65.06 0.44 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.461 ' O ' ' N ' ' A' ' 42' ' ' ALA . 9.5 mt -41.18 -67.15 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.44 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.8 OUTLIER -46.1 -57.93 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.71 -20.75 5.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -107.67 27.56 9.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 40' ' ' GLN . 0.3 OUTLIER 53.32 23.93 3.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.639 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.404 ' HB2' ' O ' ' A' ' 43' ' ' HIS . 72.0 m95 69.09 27.95 5.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 107.982 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.434 ' O ' ' C ' ' A' ' 46' ' ' PHE . 14.6 mm-40 -89.27 73.55 8.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.289 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.518 ' HE1' HD22 ' A' ' 50' ' ' LEU . 0.6 OUTLIER -34.24 -61.22 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -41.62 -65.47 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 110.284 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . . . . . . . . . 4.3 m -58.48 -56.41 22.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.445 ' HB2' ' HB3' ' A' ' 42' ' ' ALA . . . -43.19 -56.5 3.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.552 ' HG ' ' CE1' ' A' ' 54' ' ' PHE . 9.7 tp -58.84 -55.08 39.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.87 -44.41 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 55' ' ' GLN . 3.3 m -69.48 -68.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.388 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.714 ' CE1' ' HB1' ' A' ' 28' ' ' ALA . 3.9 t80 -38.06 -40.97 0.53 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.552 ' CE1' ' HG ' ' A' ' 50' ' ' LEU . 2.7 m-85 -66.22 -45.97 78.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 52' ' ' THR . 7.1 mt-30 -82.65 59.46 4.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.291 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -108.07 74.68 0.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.24 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 42.8 p -129.45 78.81 1.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.389 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 10.8 m-20 61.14 99.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 2.6 pt -91.47 155.61 43.95 Favored Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 126.49 10.01 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 0.0 110.97 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 86.0 m-20 -63.87 142.18 58.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 33.3 t -143.32 162.77 34.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 110.019 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -136.52 160.01 40.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.59 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -136.74 151.92 49.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.642 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -129.36 -62.73 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.591 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 19.7 t-80 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.601 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.033 -0.827 . . . . 0.0 111.033 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 t -177.5 132.65 0.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 0.759 . . . . 0.0 109.952 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.1 t -95.81 150.58 20.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.033 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.73 150.5 51.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.96 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.09 149.06 44.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 0.765 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -105.66 91.83 3.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.14 139.38 14.39 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 23.5 ttp -174.73 88.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 0.764 . . . . 0.0 111.038 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -156.68 169.09 25.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.003 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 75.6 t -47.41 111.29 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 8.6 t30 -151.1 166.61 30.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.8 mtp -70.49 -53.92 14.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -40.94 -58.22 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.257 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.37 -62.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -41.51 -65.62 0.42 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.417 ' NH1' ' SD ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -39.05 -58.48 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.704 ' NE2' HD12 ' A' ' 21' ' ' ILE . 0.0 OUTLIER -45.34 -65.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.0 -57.47 3.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.294 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 78.0 t -47.99 -53.61 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.417 ' SD ' ' NH1' ' A' ' 16' ' ' ARG . 4.1 mtp -49.69 -65.78 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 110.963 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ILE . . . . . 0.804 ' O ' HG23 ' A' ' 25' ' ' VAL . 18.2 mt -40.16 -46.95 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -59.96 -56.0 27.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.288 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -50.06 -65.15 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 110.29 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.431 ' HE2' ' HB3' ' A' ' 49' ' ' ALA . 18.0 t80 -42.78 -53.31 4.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.944 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.805 HG21 ' HA ' ' A' ' 32' ' ' ALA . 87.3 t -57.78 -34.29 47.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 23' ' ' GLN . 9.3 mt -73.63 -50.79 19.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.265 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -48.19 -54.88 11.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.659 ' HB1' ' CE2' ' A' ' 53' ' ' PHE . . . -79.13 -72.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 25' ' ' VAL . . . 118.27 36.97 0.89 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.466 1.104 . . . . 0.0 110.982 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' CYS . . . . . 0.73 ' O ' HG13 ' A' ' 25' ' ' VAL . 1.0 OUTLIER -109.43 -170.54 1.67 Allowed 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.472 ' HB3' ' HG2' ' A' ' 34' ' ' GLN . . . -56.63 153.83 9.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.805 ' HA ' HG21 ' A' ' 25' ' ' VAL . . . -76.3 -57.84 3.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.07 -43.25 6.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.31 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.472 ' HG2' ' HB3' ' A' ' 31' ' ' ALA . 71.0 mm-40 -46.32 -54.42 8.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.804 ' HB3' HG23 ' A' ' 21' ' ' ILE . . . -40.22 -58.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.463 ' HE3' ' CD1' ' A' ' 21' ' ' ILE . 5.9 ttmt -40.44 -70.33 0.11 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . 0.403 ' O ' ' C ' ' A' ' 38' ' ' LEU . 2.8 mt-30 -46.56 -68.68 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 0.0 110.327 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.495 HD23 ' HB2' ' A' ' 53' ' ' PHE . 6.2 mp -39.88 -65.46 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 42' ' ' ALA . 14.3 mt -46.27 -66.78 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' GLN . . . . . 0.46 ' O ' ' N ' ' A' ' 43' ' ' HIS . 0.2 OUTLIER -43.65 -64.1 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 110.333 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -52.01 -21.98 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 39' ' ' LEU . . . -102.94 30.58 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' HIS . . . . . 0.46 ' N ' ' O ' ' A' ' 40' ' ' GLN . 26.4 m80 50.04 22.08 0.85 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' TRP . . . . . 0.405 ' CZ2' ' HG3' ' A' ' 40' ' ' GLN . 68.7 m95 68.97 37.51 2.23 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.472 ' N ' ' O ' ' A' ' 42' ' ' ALA . 14.3 mt-30 -94.16 75.82 4.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PHE . . . . . 0.433 ' C ' ' O ' ' A' ' 45' ' ' GLN . 7.0 t80 -35.03 -63.28 0.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.956 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -45.73 -67.77 0.25 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ALA . 16.1 m -51.02 -63.04 1.26 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.471 1.107 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.431 ' HB3' ' HE2' ' A' ' 24' ' ' PHE . . . -40.34 -52.2 2.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 7.0 tp -59.11 -51.14 71.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.132 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.72 -47.0 67.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.016 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.6 m -66.32 -65.66 0.65 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.428 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.659 ' CE2' ' HB1' ' A' ' 28' ' ' ALA . 6.5 t80 -37.71 -46.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 3.8 m-85 -69.6 -46.64 65.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -58.08 -99.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.29 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 38.53 36.39 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' THR . . . . . . . . . . . . . 2.7 t 39.11 50.86 1.9 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.448 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -77.8 92.42 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . 1.1 pt -97.21 154.76 38.0 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 142.32 27.7 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.439 1.757 . . . . 0.0 111.026 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' ASN . . . . . . . . . . . . . 20.5 p-10 -58.75 122.02 12.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -146.81 -59.66 0.29 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.97 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . . . . . . . . . 18.2 t-80 65.28 131.08 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -168.29 160.69 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.633 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 3.2 m-70 -160.39 131.15 5.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.534 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 5.8 t-160 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.945 . . . . . . . . 0 0 . 1 stop_ save_